4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile

C15H11F3N2O — CID 43687054

IUPAC4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2ccccc2O)c(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O/c16-15(17,18)12-7-10(8-19)5-6-13(12)20-9-11-3-1-2-4-14(11)21/h1-7,20-21H,9H2
InChIKeyJPXNFJMUEKTQOY-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.89
Rot. Bonds3

About 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 43687054) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID43687054
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2ccccc2O)c(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O/c16-15(17,18)12-7-10(8-19)5-6-13(12)20-9-11-3-1-2-4-14(11)21/h1-7,20-21H,9H2
InChIKeyJPXNFJMUEKTQOY-UHFFFAOYSA-N
XLogP3.89
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-(1,3-thiazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 62758132
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
CID 64579967
4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133449053
4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 66407199
methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate
CID 133449606
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 43687054) is 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCc2ccccc2O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is JPXNFJMUEKTQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c16-15(17,18)12-7-10(8-19)5-6-13(12)20-9-11-3-1-2-4-14(11)21/h1-7,20-21H,9H2.
What are the key properties of 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 292.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43687054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).