3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine

C13H18FN3 — CID 60837837

IUPAC3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nc2c(F)cccc2[nH]1
InChIInChI=1S/C13H18FN3/c1-9(2)15-8-4-7-12-16-11-6-3-5-10(14)13(11)17-12/h3,5-6,9,15H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyNWIDYDSFZZZCOR-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.63
Rot. Bonds5

About 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine

3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine (PubChem CID 60837837) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine
PubChem CID60837837
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nc2c(F)cccc2[nH]1
InChIInChI=1S/C13H18FN3/c1-9(2)15-8-4-7-12-16-11-6-3-5-10(14)13(11)17-12/h3,5-6,9,15H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyNWIDYDSFZZZCOR-UHFFFAOYSA-N
XLogP2.63
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine 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 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine (CID 60837837) is 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1nc2c(F)cccc2[nH]1.
What is the InChIKey of 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine?
The InChIKey is NWIDYDSFZZZCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-9(2)15-8-4-7-12-16-11-6-3-5-10(14)13(11)17-12/h3,5-6,9,15H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine?
3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine has a molecular weight of 235.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1H-benzimidazol-2-yl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 60837837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).