4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile

C19H15F3N4 — CID 133359179

IUPAC4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2ccc(Cn3ccnc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H15F3N4/c20-19(21,22)18-9-17(6-5-16(18)10-23)25-11-14-1-3-15(4-2-14)12-26-8-7-24-13-26/h1-9,13,25H,11-12H2
InChIKeyIFFBPRSHVIAHHH-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.43
Rot. Bonds5

About 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile

4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 133359179) has the molecular formula C19H15F3N4 and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID133359179
Molecular FormulaC19H15F3N4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2ccc(Cn3ccnc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H15F3N4/c20-19(21,22)18-9-17(6-5-16(18)10-23)25-11-14-1-3-15(4-2-14)12-26-8-7-24-13-26/h1-9,13,25H,11-12H2
InChIKeyIFFBPRSHVIAHHH-UHFFFAOYSA-N
XLogP4.43
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 133359241
N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide
CID 56584076
2,3,5,6-tetrafluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridin-4-amine
CID 133371371
3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133283472
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 83090353
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 43034901
4-[(4-chlorothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 79427933
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 63902497
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 133318037
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine
CID 133400484
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile (CID 133359179) is 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCc2ccc(Cn3ccnc3)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IFFBPRSHVIAHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4/c20-19(21,22)18-9-17(6-5-16(18)10-23)25-11-14-1-3-15(4-2-14)12-26-8-7-24-13-26/h1-9,13,25H,11-12H2.
What are the key properties of 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile?
4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 356.35 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133359179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).