2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile

C9H6F3NOS — CID 54431885

IUPAC2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile
SMILESN#CC(c1ccccc1)S(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NOS/c10-9(11,12)15(14)8(6-13)7-4-2-1-3-5-7/h1-5,8H
InChIKeyWIAUQTDXAYFRME-UHFFFAOYSA-N
MW233.21 g/mol
LogP2.52
Rot. Bonds2

About 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile

2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile (PubChem CID 54431885) has the molecular formula C9H6F3NOS and a molecular weight of 233.21 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile.

Molecular Properties

Compound Name2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile
PubChem CID54431885
Molecular FormulaC9H6F3NOS
Molecular Weight233.21 g/mol
Exact Mass233.01
IUPAC Name2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile
SMILESN#CC(c1ccccc1)S(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NOS/c10-9(11,12)15(14)8(6-13)7-4-2-1-3-5-7/h1-5,8H
InChIKeyWIAUQTDXAYFRME-UHFFFAOYSA-N
XLogP2.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 54214670
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
N-[cyano(phenyl)methyl]methanesulfinamide
CID 118587949
2,2,2-trifluoro-1-phenylethanesulfinic acid
CID 18758760
ethane;trifluoromethylsulfinylbenzene
CID 142140628
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372468
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
[(1R)-2,2,2-trifluoro-1-phenylethyl] hypoiodite
CID 90048095
(2S)-2-(methylamino)-2-phenylacetonitrile
CID 28518542
(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
2-phenyl-2-phosphanylacetonitrile
CID 174529677

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile?
The IUPAC name of 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile (CID 54431885) is 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile.
What is the SMILES notation for 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile?
The canonical SMILES for 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile is N#CC(c1ccccc1)S(=O)C(F)(F)F.
What is the InChIKey of 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile?
The InChIKey is WIAUQTDXAYFRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NOS/c10-9(11,12)15(14)8(6-13)7-4-2-1-3-5-7/h1-5,8H.
What are the key properties of 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile?
2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile has a molecular weight of 233.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile is sourced from PubChem (CID 54431885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).