3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile

C17H15F3N2OS — CID 99621449

IUPAC3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile
SMILESCN(Cc1ccc([S@](C)=O)cc1)c1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C17H15F3N2OS/c1-22(11-12-3-6-14(7-4-12)24(2)23)16-9-13(10-21)5-8-15(16)17(18,19)20/h3-9H,11H2,1-2H3/t24-/m0/s1
InChIKeyMLHOJGCLSFUMGY-DEOSSOPVSA-N
MW352.38 g/mol
LogP3.95
Rot. Bonds4

About 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile

3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile (PubChem CID 99621449) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile
PubChem CID99621449
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile
SMILESCN(Cc1ccc([S@](C)=O)cc1)c1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C17H15F3N2OS/c1-22(11-12-3-6-14(7-4-12)24(2)23)16-9-13(10-21)5-8-15(16)17(18,19)20/h3-9H,11H2,1-2H3/t24-/m0/s1
InChIKeyMLHOJGCLSFUMGY-DEOSSOPVSA-N
XLogP3.95
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile (CID 99621449) is 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile is CN(Cc1ccc([S@](C)=O)cc1)c1cc(C#N)ccc1C(F)(F)F.
What is the InChIKey of 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is MLHOJGCLSFUMGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-22(11-12-3-6-14(7-4-12)24(2)23)16-9-13(10-21)5-8-15(16)17(18,19)20/h3-9H,11H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile?
3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 352.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 99621449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).