4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile

C16H12ClF3N2O — CID 133445060

IUPAC4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC(CO)c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O/c17-12-4-1-10(2-5-12)15(9-23)22-13-6-3-11(8-21)14(7-13)16(18,19)20/h1-7,15,22-23H,9H2
InChIKeyORVDDXKOCMYYLG-UHFFFAOYSA-N
MW340.73 g/mol
LogP4.38
Rot. Bonds4

About 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 133445060) has the molecular formula C16H12ClF3N2O and a molecular weight of 340.73 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID133445060
Molecular FormulaC16H12ClF3N2O
Molecular Weight340.73 g/mol
Exact Mass340.06
IUPAC Name4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC(CO)c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O/c17-12-4-1-10(2-5-12)15(9-23)22-13-6-3-11(8-21)14(7-13)16(18,19)20/h1-7,15,22-23H,9H2
InChIKeyORVDDXKOCMYYLG-UHFFFAOYSA-N
XLogP4.38
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile
CID 133445082
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea
CID 171675223
4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 59683303
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583939
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320684

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile (CID 133445060) is 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC(CO)c2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ORVDDXKOCMYYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O/c17-12-4-1-10(2-5-12)15(9-23)22-13-6-3-11(8-21)14(7-13)16(18,19)20/h1-7,15,22-23H,9H2.
What are the key properties of 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 340.73 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133445060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).