4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile

C17H12F2N4 — CID 22718693

IUPAC4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)cc2F)n2ccnc2)cc1
InChIInChI=1S/C17H12F2N4/c18-15-4-3-14(17(19)9-15)11-23(22-8-7-21-12-22)16-5-1-13(10-20)2-6-16/h1-9,12H,11H2
InChIKeyWLVWFBSQJGZWBW-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.50
Rot. Bonds4

About 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile

4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile (PubChem CID 22718693) has the molecular formula C17H12F2N4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile
PubChem CID22718693
Molecular FormulaC17H12F2N4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)cc2F)n2ccnc2)cc1
InChIInChI=1S/C17H12F2N4/c18-15-4-3-14(17(19)9-15)11-23(22-8-7-21-12-22)16-5-1-13(10-20)2-6-16/h1-9,12H,11H2
InChIKeyWLVWFBSQJGZWBW-UHFFFAOYSA-N
XLogP3.50
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile (CID 22718693) is 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccc(F)cc2F)n2ccnc2)cc1.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile?
The InChIKey is WLVWFBSQJGZWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4/c18-15-4-3-14(17(19)9-15)11-23(22-8-7-21-12-22)16-5-1-13(10-20)2-6-16/h1-9,12H,11H2.
What are the key properties of 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile?
4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile has a molecular weight of 310.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl-imidazol-1-ylamino]benzonitrile is sourced from PubChem (CID 22718693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).