4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile

C18H15FN4 — CID 654578

IUPAC4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile
SMILESCn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1
InChIInChI=1S/C18H15FN4/c1-23-17(15-6-8-16(19)9-7-15)12-22-18(23)21-11-14-4-2-13(10-20)3-5-14/h2-9,12H,11H2,1H3,(H,21,22)
InChIKeyDKLYAPIDKKCSDJ-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.71
Rot. Bonds4

About 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile

4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile (PubChem CID 654578) has the molecular formula C18H15FN4 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile
PubChem CID654578
Molecular FormulaC18H15FN4
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile
SMILESCn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1
InChIInChI=1S/C18H15FN4/c1-23-17(15-6-8-16(19)9-7-15)12-22-18(23)21-11-14-4-2-13(10-20)3-5-14/h2-9,12H,11H2,1H3,(H,21,22)
InChIKeyDKLYAPIDKKCSDJ-UHFFFAOYSA-N
XLogP3.71
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile (CID 654578) is 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile is Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile?
The InChIKey is DKLYAPIDKKCSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4/c1-23-17(15-6-8-16(19)9-7-15)12-22-18(23)21-11-14-4-2-13(10-20)3-5-14/h2-9,12H,11H2,1H3,(H,21,22).
What are the key properties of 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile?
4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile has a molecular weight of 306.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 654578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).