4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile

C18H17F3N2O2S — CID 69319111

IUPAC4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCO)C[S@](=O)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S/c19-18(20,21)17-10-16(7-6-15(17)11-22)23(8-9-24)13-26(25)12-14-4-2-1-3-5-14/h1-7,10,24H,8-9,12-13H2/t26-/m1/s1
InChIKeyWIDLHCYFUBBBDB-AREMUKBSSA-N
MW382.41 g/mol
LogP3.28
Rot. Bonds7

About 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 69319111) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID69319111
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCO)C[S@](=O)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S/c19-18(20,21)17-10-16(7-6-15(17)11-22)23(8-9-24)13-26(25)12-14-4-2-1-3-5-14/h1-7,10,24H,8-9,12-13H2/t26-/m1/s1
InChIKeyWIDLHCYFUBBBDB-AREMUKBSSA-N
XLogP3.28
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 160873758
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960181
2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
CID 115499378
2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
CID 11668233
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
CID 11749814
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 69319111) is 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCO)C[S@](=O)Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WIDLHCYFUBBBDB-AREMUKBSSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c19-18(20,21)17-10-16(7-6-15(17)11-22)23(8-9-24)13-26(25)12-14-4-2-1-3-5-14/h1-7,10,24H,8-9,12-13H2/t26-/m1/s1.
What are the key properties of 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 382.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69319111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).