4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine

C13H15BrFN3O — CID 79631020

IUPAC4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine
SMILESCCNC1COCC1c1nc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C13H15BrFN3O/c1-2-16-12-6-19-5-7(12)13-17-10-3-8(14)9(15)4-11(10)18-13/h3-4,7,12,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyQRKCFQLOMKXMQW-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.56
Rot. Bonds3

About 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine

4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine (PubChem CID 79631020) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine.

Molecular Properties

Compound Name4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine
PubChem CID79631020
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine
SMILESCCNC1COCC1c1nc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C13H15BrFN3O/c1-2-16-12-6-19-5-7(12)13-17-10-3-8(14)9(15)4-11(10)18-13/h3-4,7,12,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyQRKCFQLOMKXMQW-UHFFFAOYSA-N
XLogP2.56
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine?
The IUPAC name of 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine (CID 79631020) is 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine.
What is the SMILES notation for 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine?
The canonical SMILES for 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine is CCNC1COCC1c1nc2cc(Br)c(F)cc2[nH]1.
What is the InChIKey of 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine?
The InChIKey is QRKCFQLOMKXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-2-16-12-6-19-5-7(12)13-17-10-3-8(14)9(15)4-11(10)18-13/h3-4,7,12,16H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine?
4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine has a molecular weight of 328.19 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethyloxolan-3-amine is sourced from PubChem (CID 79631020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).