2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride

C32H24ClFN6O — CID 160745786

IUPAC2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2ccnc2)cc1F.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc2ccccc2c1
InChIInChI=1S/C21H15N3O.C11H8FN3.ClH/c22-13-19-6-5-16(14-24-10-9-23-15-24)11-21(19)25-20-8-7-17-3-1-2-4-18(17)12-20;12-11-5-9(1-2-10(11)6-13)7-15-4-3-14-8-15;/h1-12,15H,14H2;1-5,8H,7H2;1H
InChIKeyRWEDYPCTXIGOLJ-UHFFFAOYSA-N
MW563.04 g/mol
LogP7.11
Rot. Bonds6

About 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride

2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride (PubChem CID 160745786) has the molecular formula C32H24ClFN6O and a molecular weight of 563.04 g/mol. Its IUPAC name is 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride
PubChem CID160745786
Molecular FormulaC32H24ClFN6O
Molecular Weight563.04 g/mol
Exact Mass562.17
IUPAC Name2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2ccnc2)cc1F.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc2ccccc2c1
InChIInChI=1S/C21H15N3O.C11H8FN3.ClH/c22-13-19-6-5-16(14-24-10-9-23-15-24)11-21(19)25-20-8-7-17-3-1-2-4-18(17)12-20;12-11-5-9(1-2-10(11)6-13)7-15-4-3-14-8-15;/h1-12,15H,14H2;1-5,8H,7H2;1H
InChIKeyRWEDYPCTXIGOLJ-UHFFFAOYSA-N
XLogP7.11
TPSA92.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.04
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride?
The IUPAC name of 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride (CID 160745786) is 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride.
What is the SMILES notation for 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride?
The canonical SMILES for 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2ccnc2)cc1F.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc2ccccc2c1.
What is the InChIKey of 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride?
The InChIKey is RWEDYPCTXIGOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O.C11H8FN3.ClH/c22-13-19-6-5-16(14-24-10-9-23-15-24)11-21(19)25-20-8-7-17-3-1-2-4-18(17)12-20;12-11-5-9(1-2-10(11)6-13)7-15-4-3-14-8-15;/h1-12,15H,14H2;1-5,8H,7H2;1H.
What are the key properties of 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride?
2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride has a molecular weight of 563.04 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride is sourced from PubChem (CID 160745786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).