2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine

C12H15BrFN3 — CID 81073477

IUPAC2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine
SMILESCCC(CN)Cc1nc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C12H15BrFN3/c1-2-7(6-15)3-12-16-10-4-8(13)9(14)5-11(10)17-12/h4-5,7H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyXZSYLPJWVJGNOZ-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.99
Rot. Bonds4

About 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine

2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine (PubChem CID 81073477) has the molecular formula C12H15BrFN3 and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine
PubChem CID81073477
Molecular FormulaC12H15BrFN3
Molecular Weight300.18 g/mol
Exact Mass299.04
IUPAC Name2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine
SMILESCCC(CN)Cc1nc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C12H15BrFN3/c1-2-7(6-15)3-12-16-10-4-8(13)9(14)5-11(10)17-12/h4-5,7H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyXZSYLPJWVJGNOZ-UHFFFAOYSA-N
XLogP2.99
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine?
The IUPAC name of 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine (CID 81073477) is 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine?
The canonical SMILES for 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine is CCC(CN)Cc1nc2cc(Br)c(F)cc2[nH]1.
What is the InChIKey of 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine?
The InChIKey is XZSYLPJWVJGNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3/c1-2-7(6-15)3-12-16-10-4-8(13)9(14)5-11(10)17-12/h4-5,7H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine?
2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine has a molecular weight of 300.18 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 81073477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).