Molecule:100618: Difference between revisions

InChI
InChI-Key	RHQDFWAXVIIEBN-UHFFFAOYSA-N
SMILES

Properties
CID	6409
CAS	75-89-8
IUPAC-Name	2,2,2-tris(fluoranyl)ethanol
Abbreviation	TFE
Trivialname	222-trifluoroethanol
Exact mass	100.01359920
Molecular formula	C2H3F3O
LogP	0.4
Has vendors	true
Molecular role	n/a
Synonyms	222-trifluoroethanol,trifluoroethanol,ethanol 222-trifluoro-,trifluoro ethanol,222-trifluoroethyl alcohol,trifluoroethyl alcohol,222-trifluoroethan-1-ol,fluorinol 85,tfetoh,tfe

Revision as of 09:56, 3 May 2023

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@@ Line 12: / Line 12: @@
 |moleculeKey=RHQDFWAXVIIEBN-UHFFFAOYSA-N
 |molOrRxn=
-  -INDIGO-12132211472D
+|smiles=
+|inchi=
-  0  0  0  0  0  0  0  0  0  0 V3000
-M  V30 BEGIN CTAB
-M  V30 COUNTS 6 5 0 0 0
-M  V30 BEGIN ATOM
-M  V30 1 C 6.82192 -5.03421 0.0 0
-M  V30 2 O 7.81584 -5.20252 0.0 0
-M  V30 3 C 6.18635 -5.79969 0.0 0
-M  V30 4 F 5.41792 -5.15324 0.0 0
-M  V30 5 F 5.55273 -6.56115 0.0 0
-M  V30 6 F 6.96078 -6.43583 0.0 0
-M  V30 END ATOM
-M  V30 BEGIN BOND
-M  V30 1 1 1 2
-M  V30 2 1 1 3
-M  V30 3 1 3 4
-M  V30 4 1 3 5
-M  V30 5 1 3 6
-M  V30 END BOND
-M  V30 END CTAB
-M  END
-|smiles=C(C(F)(F)F)O
-|inchi=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
 |inchikey=RHQDFWAXVIIEBN-UHFFFAOYSA-N
 |width=300px