5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile

C14H15FN4 — CID 107936582

IUPAC5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile
SMILESCCCCn1cnc(-c2ccc(F)c(C#N)c2)c1N
InChIInChI=1S/C14H15FN4/c1-2-3-6-19-9-18-13(14(19)17)10-4-5-12(15)11(7-10)8-16/h4-5,7,9H,2-3,6,17H2,1H3
InChIKeyZSAGIMUKSYMPIO-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.94
Rot. Bonds4

About 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile

5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile (PubChem CID 107936582) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile
PubChem CID107936582
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile
SMILESCCCCn1cnc(-c2ccc(F)c(C#N)c2)c1N
InChIInChI=1S/C14H15FN4/c1-2-3-6-19-9-18-13(14(19)17)10-4-5-12(15)11(7-10)8-16/h4-5,7,9H,2-3,6,17H2,1H3
InChIKeyZSAGIMUKSYMPIO-UHFFFAOYSA-N
XLogP2.94
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile 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 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile (CID 107936582) is 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile is CCCCn1cnc(-c2ccc(F)c(C#N)c2)c1N.
What is the InChIKey of 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile?
The InChIKey is ZSAGIMUKSYMPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-2-3-6-19-9-18-13(14(19)17)10-4-5-12(15)11(7-10)8-16/h4-5,7,9H,2-3,6,17H2,1H3.
What are the key properties of 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile?
5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1-butylimidazol-4-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 107936582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).