2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile

C12H11FN4 — CID 55058112

IUPAC2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
SMILESCn1ccnc1CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H11FN4/c1-17-5-4-15-12(17)8-16-10-2-3-11(13)9(6-10)7-14/h2-6,16H,8H2,1H3
InChIKeyQCAPEPOELWDHJZ-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.04
Rot. Bonds3

About 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile

2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile (PubChem CID 55058112) has the molecular formula C12H11FN4 and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
PubChem CID55058112
Molecular FormulaC12H11FN4
Molecular Weight230.25 g/mol
Exact Mass230.10
IUPAC Name2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
SMILESCn1ccnc1CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H11FN4/c1-17-5-4-15-12(17)8-16-10-2-3-11(13)9(6-10)7-14/h2-6,16H,8H2,1H3
InChIKeyQCAPEPOELWDHJZ-UHFFFAOYSA-N
XLogP2.04
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-5-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62955984
5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
CID 115500327
4-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087975
4-[(1-propylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788244
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
CID 107240649
4-[(1-methylimidazol-2-yl)methylamino]phenol
CID 62351704
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
CID 62318042
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile (CID 55058112) is 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile is Cn1ccnc1CNc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile?
The InChIKey is QCAPEPOELWDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4/c1-17-5-4-15-12(17)8-16-10-2-3-11(13)9(6-10)7-14/h2-6,16H,8H2,1H3.
What are the key properties of 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile?
2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile has a molecular weight of 230.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 55058112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).