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

C12H13BrFN3O — CID 79630737

IUPAC4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine
SMILESCC1(c2nc3cc(Br)c(F)cc3[nH]2)COCC1N
InChIInChI=1S/C12H13BrFN3O/c1-12(5-18-4-10(12)15)11-16-8-2-6(13)7(14)3-9(8)17-11/h2-3,10H,4-5,15H2,1H3,(H,16,17)
InChIKeyGXPBDZPXMYQXRM-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.08
Rot. Bonds1

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

4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine (PubChem CID 79630737) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine.

Molecular Properties

Compound Name4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine
PubChem CID79630737
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine
SMILESCC1(c2nc3cc(Br)c(F)cc3[nH]2)COCC1N
InChIInChI=1S/C12H13BrFN3O/c1-12(5-18-4-10(12)15)11-16-8-2-6(13)7(14)3-9(8)17-11/h2-3,10H,4-5,15H2,1H3,(H,16,17)
InChIKeyGXPBDZPXMYQXRM-UHFFFAOYSA-N
XLogP2.08
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.08
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)-4-methyloxolan-3-amine?
The IUPAC name of 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine (CID 79630737) is 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine.
What is the SMILES notation for 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine?
The canonical SMILES for 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine is CC1(c2nc3cc(Br)c(F)cc3[nH]2)COCC1N.
What is the InChIKey of 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine?
The InChIKey is GXPBDZPXMYQXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-12(5-18-4-10(12)15)11-16-8-2-6(13)7(14)3-9(8)17-11/h2-3,10H,4-5,15H2,1H3,(H,16,17).
What are the key properties of 4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine?
4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-4-methyloxolan-3-amine has a molecular weight of 314.16 g/mol, XLogP of 2.08, 1 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)-4-methyloxolan-3-amine is sourced from PubChem (CID 79630737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).