4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile

C18H17F3N2OS — CID 59683303

IUPAC4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N[C@H](CO)CSCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C18H17F3N2OS/c19-18(20,21)17-8-15(7-6-14(17)9-22)23-16(10-24)12-25-11-13-4-2-1-3-5-13/h1-8,16,23-24H,10-12H2/t16-/m1/s1
InChIKeyJLROUUYTZWXWKP-MRXNPFEDSA-N
MW366.41 g/mol
LogP4.28
Rot. Bonds7

About 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 59683303) has the molecular formula C18H17F3N2OS and a molecular weight of 366.41 g/mol. Its IUPAC name is 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID59683303
Molecular FormulaC18H17F3N2OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N[C@H](CO)CSCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C18H17F3N2OS/c19-18(20,21)17-8-15(7-6-14(17)9-22)23-16(10-24)12-25-11-13-4-2-1-3-5-13/h1-8,16,23-24H,10-12H2/t16-/m1/s1
InChIKeyJLROUUYTZWXWKP-MRXNPFEDSA-N
XLogP4.28
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea
CID 171675223
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 133445060
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
CID 11279236

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 59683303) is 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N[C@H](CO)CSCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JLROUUYTZWXWKP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17F3N2OS/c19-18(20,21)17-8-15(7-6-14(17)9-22)23-16(10-24)12-25-11-13-4-2-1-3-5-13/h1-8,16,23-24H,10-12H2/t16-/m1/s1.
What are the key properties of 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 366.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59683303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).