3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile

C12H13F3N2OS — CID 99626307

IUPAC3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile
SMILESC[C@@H](C[S@](C)=O)Nc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c1-8(7-19(2)18)17-11-5-9(6-16)3-4-10(11)12(13,14)15/h3-5,8,17H,7H2,1-2H3/t8-,19-/m0/s1
InChIKeyHJOFLQMIVBKMMS-RLBGWGEZSA-N
MW290.31 g/mol
LogP2.76
Rot. Bonds4

About 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile

3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile (PubChem CID 99626307) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile
PubChem CID99626307
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile
SMILESC[C@@H](C[S@](C)=O)Nc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c1-8(7-19(2)18)17-11-5-9(6-16)3-4-10(11)12(13,14)15/h3-5,8,17H,7H2,1-2H3/t8-,19-/m0/s1
InChIKeyHJOFLQMIVBKMMS-RLBGWGEZSA-N
XLogP2.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797657
2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile
CID 114017763
4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
CID 43687065
3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
CID 86797700
4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile
CID 113424502
N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
CID 86797695
N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842
N-[4-cyano-2-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 64591216
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80543421
3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile
CID 99621449
2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 86797674
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile (CID 99626307) is 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile is C[C@@H](C[S@](C)=O)Nc1cc(C#N)ccc1C(F)(F)F.
What is the InChIKey of 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is HJOFLQMIVBKMMS-RLBGWGEZSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-8(7-19(2)18)17-11-5-9(6-16)3-4-10(11)12(13,14)15/h3-5,8,17H,7H2,1-2H3/t8-,19-/m0/s1.
What are the key properties of 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile?
3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 290.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 99626307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).