2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine

C13H17F2N3 — CID 112556635

IUPAC2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C13H17F2N3/c1-3-13(4-2,7-16)12-17-9-6-5-8(14)10(15)11(9)18-12/h5-6H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyRXGQAWVKHXWYDF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.86
Rot. Bonds4

About 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine

2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine (PubChem CID 112556635) has the molecular formula C13H17F2N3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine.

Molecular Properties

Compound Name2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine
PubChem CID112556635
Molecular FormulaC13H17F2N3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C13H17F2N3/c1-3-13(4-2,7-16)12-17-9-6-5-8(14)10(15)11(9)18-12/h5-6H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyRXGQAWVKHXWYDF-UHFFFAOYSA-N
XLogP2.86
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-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 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine?
The IUPAC name of 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine (CID 112556635) is 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine.
What is the SMILES notation for 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine?
The canonical SMILES for 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine is CCC(CC)(CN)c1nc2c(F)c(F)ccc2[nH]1.
What is the InChIKey of 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine?
The InChIKey is RXGQAWVKHXWYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3/c1-3-13(4-2,7-16)12-17-9-6-5-8(14)10(15)11(9)18-12/h5-6H,3-4,7,16H2,1-2H3,(H,17,18).
What are the key properties of 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine?
2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine has a molecular weight of 253.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine is sourced from PubChem (CID 112556635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).