4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile

C17H15F3N2O2 — CID 56553972

IUPAC4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(OC)c(CNc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H15F3N2O2/c1-23-14-5-6-16(24-2)12(7-14)10-22-13-4-3-11(9-21)15(8-13)17(18,19)20/h3-8,22H,10H2,1-2H3
InChIKeyRQCSCIKMGANPRD-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.21
Rot. Bonds5

About 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile

4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 56553972) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID56553972
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(OC)c(CNc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H15F3N2O2/c1-23-14-5-6-16(24-2)12(7-14)10-22-13-4-3-11(9-21)15(8-13)17(18,19)20/h3-8,22H,10H2,1-2H3
InChIKeyRQCSCIKMGANPRD-UHFFFAOYSA-N
XLogP4.21
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789219
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583906
N-[(2,5-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 791602
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 83090353
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
N-[(2,5-dimethoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 39424379
4-[(1-methoxycyclobutyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 103989797

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 56553972) is 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile is COc1ccc(OC)c(CNc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RQCSCIKMGANPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-23-14-5-6-16(24-2)12(7-14)10-22-13-4-3-11(9-21)15(8-13)17(18,19)20/h3-8,22H,10H2,1-2H3.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile?
4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 336.31 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56553972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).