4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile

C17H13FN4 — CID 22718680

IUPAC4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2cccc(F)c2)n2ccnc2)cc1
InChIInChI=1S/C17H13FN4/c18-16-3-1-2-15(10-16)12-22(21-9-8-20-13-21)17-6-4-14(11-19)5-7-17/h1-10,13H,12H2
InChIKeyWEHWCMBUEBUXPS-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.36
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile

4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile (PubChem CID 22718680) has the molecular formula C17H13FN4 and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile
PubChem CID22718680
Molecular FormulaC17H13FN4
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2cccc(F)c2)n2ccnc2)cc1
InChIInChI=1S/C17H13FN4/c18-16-3-1-2-15(10-16)12-22(21-9-8-20-13-21)17-6-4-14(11-19)5-7-17/h1-10,13H,12H2
InChIKeyWEHWCMBUEBUXPS-UHFFFAOYSA-N
XLogP3.36
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile?
The IUPAC name of 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile (CID 22718680) is 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile?
The canonical SMILES for 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile is N#Cc1ccc(N(Cc2cccc(F)c2)n2ccnc2)cc1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile?
The InChIKey is WEHWCMBUEBUXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4/c18-16-3-1-2-15(10-16)12-22(21-9-8-20-13-21)17-6-4-14(11-19)5-7-17/h1-10,13H,12H2.
What are the key properties of 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile?
4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile has a molecular weight of 292.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl-imidazol-1-ylamino]benzonitrile is sourced from PubChem (CID 22718680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).