2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile

C18H10F6N2OS — CID 54214670

IUPAC2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1cccc(C(F)(F)F)c1)S(=O)C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10F6N2OS/c19-17(20,21)13-5-1-3-11(7-13)15(9-25)28(27)16(10-26)12-4-2-6-14(8-12)18(22,23)24/h1-8,15-16H
InChIKeyPYIBAWVZMUIWFK-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.30
Rot. Bonds4

About 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile

2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 54214670) has the molecular formula C18H10F6N2OS and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID54214670
Molecular FormulaC18H10F6N2OS
Molecular Weight416.35 g/mol
Exact Mass416.04
IUPAC Name2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1cccc(C(F)(F)F)c1)S(=O)C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10F6N2OS/c19-17(20,21)13-5-1-3-11(7-13)15(9-25)28(27)16(10-26)12-4-2-6-14(8-12)18(22,23)24/h1-8,15-16H
InChIKeyPYIBAWVZMUIWFK-UHFFFAOYSA-N
XLogP5.30
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 43802593
(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 1487174
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile
CID 54431885
3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile
CID 114820964
CID 162573398
CID 162573398
2-(2-hydroxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 55090776
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
(1S)-2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 171311708
[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate
CID 151282464
3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile
CID 23316224
2-(3-fluoroanilino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 60990310

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile (CID 54214670) is 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile is N#CC(c1cccc(C(F)(F)F)c1)S(=O)C(C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is PYIBAWVZMUIWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2OS/c19-17(20,21)13-5-1-3-11(7-13)15(9-25)28(27)16(10-26)12-4-2-6-14(8-12)18(22,23)24/h1-8,15-16H.
What are the key properties of 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile?
2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 416.35 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 54214670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).