5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine

C12H14BrFN4 — CID 66086694

IUPAC5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine
SMILESCN1CCC(n2c(N)nc3cc(Br)c(F)cc32)C1
InChIInChI=1S/C12H14BrFN4/c1-17-3-2-7(6-17)18-11-5-9(14)8(13)4-10(11)16-12(18)15/h4-5,7H,2-3,6H2,1H3,(H2,15,16)
InChIKeyURJAVQZFTZGWSV-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.40
Rot. Bonds1

About 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine

5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine (PubChem CID 66086694) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine
PubChem CID66086694
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine
SMILESCN1CCC(n2c(N)nc3cc(Br)c(F)cc32)C1
InChIInChI=1S/C12H14BrFN4/c1-17-3-2-7(6-17)18-11-5-9(14)8(13)4-10(11)16-12(18)15/h4-5,7H,2-3,6H2,1H3,(H2,15,16)
InChIKeyURJAVQZFTZGWSV-UHFFFAOYSA-N
XLogP2.40
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine?
The IUPAC name of 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine (CID 66086694) is 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine?
The canonical SMILES for 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine is CN1CCC(n2c(N)nc3cc(Br)c(F)cc32)C1.
What is the InChIKey of 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine?
The InChIKey is URJAVQZFTZGWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-17-3-2-7(6-17)18-11-5-9(14)8(13)4-10(11)16-12(18)15/h4-5,7H,2-3,6H2,1H3,(H2,15,16).
What are the key properties of 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine?
5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine has a molecular weight of 313.17 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine is sourced from PubChem (CID 66086694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).