2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile

C16H12ClF3N2O — CID 133445082

IUPAC2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC(CO)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3N2O/c17-13-4-1-10(2-5-13)15(9-23)22-14-6-3-12(16(18,19)20)7-11(14)8-21/h1-7,15,22-23H,9H2
InChIKeySXNMWXJVNOMNOK-UHFFFAOYSA-N
MW340.73 g/mol
LogP4.38
Rot. Bonds4

About 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile

2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 133445082) has the molecular formula C16H12ClF3N2O and a molecular weight of 340.73 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile
PubChem CID133445082
Molecular FormulaC16H12ClF3N2O
Molecular Weight340.73 g/mol
Exact Mass340.06
IUPAC Name2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC(CO)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3N2O/c17-13-4-1-10(2-5-13)15(9-23)22-14-6-3-12(16(18,19)20)7-11(14)8-21/h1-7,15,22-23H,9H2
InChIKeySXNMWXJVNOMNOK-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

4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 133445060
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
2-(4-chlorophenyl)-2-(2-fluoroanilino)ethanol
CID 61050485
4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133445252
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-(2,6-dichloroanilino)-5-(trifluoromethyl)benzonitrile
CID 65467469

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile (CID 133445082) is 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NC(CO)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is SXNMWXJVNOMNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O/c17-13-4-1-10(2-5-13)15(9-23)22-14-6-3-12(16(18,19)20)7-11(14)8-21/h1-7,15,22-23H,9H2.
What are the key properties of 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile?
2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(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 2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133445082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).