6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine

C13H15BrFN3 — CID 114101078

IUPAC6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine
SMILESCCC1(Cn2c(N)nc3cc(F)c(Br)cc32)CC1
InChIInChI=1S/C13H15BrFN3/c1-2-13(3-4-13)7-18-11-5-8(14)9(15)6-10(11)17-12(18)16/h5-6H,2-4,7H2,1H3,(H2,16,17)
InChIKeyYRRINJFXIYCEBH-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.71
Rot. Bonds3

About 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine

6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine (PubChem CID 114101078) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine.

Molecular Properties

Compound Name6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine
PubChem CID114101078
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine
SMILESCCC1(Cn2c(N)nc3cc(F)c(Br)cc32)CC1
InChIInChI=1S/C13H15BrFN3/c1-2-13(3-4-13)7-18-11-5-8(14)9(15)6-10(11)17-12(18)16/h5-6H,2-4,7H2,1H3,(H2,16,17)
InChIKeyYRRINJFXIYCEBH-UHFFFAOYSA-N
XLogP3.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-1-[(1-ethylcyclobutyl)methyl]benzimidazol-2-amine
CID 114108859
6-bromo-5-fluoro-1-octylbenzimidazol-2-amine
CID 116738456
6-bromo-1-(2,2-dimethylbutyl)-5-fluorobenzimidazol-2-amine
CID 103462895
5-bromo-6-fluoro-1-propylbenzimidazol-2-amine
CID 66088233
6-bromo-1-[2-[ethyl(methyl)amino]ethyl]-5-fluorobenzimidazol-2-amine
CID 116738307
6-bromo-5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-amine
CID 116738073
6-bromo-1-(2,2-dicyclopropylethyl)-5-fluorobenzimidazol-2-amine
CID 116738400
6-bromo-5-fluoro-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 116738236
6-bromo-1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-amine
CID 116737993
5-bromo-6-fluoro-1-pentylbenzimidazol-2-amine
CID 66086682
6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
CID 116738528
6-bromo-5-fluoro-1-(5-methylhexyl)benzimidazol-2-amine
CID 116738450

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine?
The IUPAC name of 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine (CID 114101078) is 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine.
What is the SMILES notation for 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine?
The canonical SMILES for 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine is CCC1(Cn2c(N)nc3cc(F)c(Br)cc32)CC1.
What is the InChIKey of 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine?
The InChIKey is YRRINJFXIYCEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-13(3-4-13)7-18-11-5-8(14)9(15)6-10(11)17-12(18)16/h5-6H,2-4,7H2,1H3,(H2,16,17).
What are the key properties of 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine?
6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine has a molecular weight of 312.19 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine is sourced from PubChem (CID 114101078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).