2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline

C16H16FN3O — CID 63592846

IUPAC2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(-n2cnc3ccccc32)c(N)cc1F
InChIInChI=1S/C16H16FN3O/c1-2-7-21-16-9-15(12(18)8-11(16)17)20-10-19-13-5-3-4-6-14(13)20/h3-6,8-10H,2,7,18H2,1H3
InChIKeyUWPSYSGRMRNXSD-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.54
Rot. Bonds4

About 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline

2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline (PubChem CID 63592846) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline
PubChem CID63592846
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(-n2cnc3ccccc32)c(N)cc1F
InChIInChI=1S/C16H16FN3O/c1-2-7-21-16-9-15(12(18)8-11(16)17)20-10-19-13-5-3-4-6-14(13)20/h3-6,8-10H,2,7,18H2,1H3
InChIKeyUWPSYSGRMRNXSD-UHFFFAOYSA-N
XLogP3.54
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline 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-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593244
5-fluoro-2-piperazin-1-yl-4-propoxyaniline
CID 63593326
2-(4-ethylpiperazin-1-yl)-5-fluoro-4-propoxyaniline
CID 63593438
ethyl 3-amino-4-(benzimidazol-1-yl)benzoate
CID 61311135
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluoro-4-propoxyaniline
CID 64575965
1-(2-ethylphenyl)benzimidazole
CID 22078308
1-[2-(benzimidazol-1-yl)-5-fluorophenyl]butan-2-amine
CID 63816233
2-(2,4-dimethylpiperidin-1-yl)-5-fluoro-4-propoxyaniline
CID 63592284
5-fluoro-2-propan-2-yloxy-4-propoxyaniline
CID 63593869
[2-(benzimidazol-1-yl)-6-fluorophenyl]methanamine
CID 79516380
2-[4-(benzimidazol-1-yl)-3-methylphenyl]ethanamine
CID 63815534
2-[4-(2-amino-4-fluoro-5-propoxyphenyl)piperazin-1-yl]ethanol
CID 63594357

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline?
The IUPAC name of 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline (CID 63592846) is 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline.
What is the SMILES notation for 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline?
The canonical SMILES for 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline is CCCOc1cc(-n2cnc3ccccc32)c(N)cc1F.
What is the InChIKey of 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline?
The InChIKey is UWPSYSGRMRNXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-2-7-21-16-9-15(12(18)8-11(16)17)20-10-19-13-5-3-4-6-14(13)20/h3-6,8-10H,2,7,18H2,1H3.
What are the key properties of 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline?
2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline has a molecular weight of 285.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline is sourced from PubChem (CID 63592846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).