6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole

C12H13BrClFN2 — CID 116738618

IUPAC6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
SMILESCCCn1c(C(C)Cl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrClFN2/c1-3-4-17-11-5-8(13)9(15)6-10(11)16-12(17)7(2)14/h5-7H,3-4H2,1-2H3
InChIKeyUXAHVNKNOJDHBL-UHFFFAOYSA-N
MW319.61 g/mol
LogP4.65
Rot. Bonds3

About 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole

6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole (PubChem CID 116738618) has the molecular formula C12H13BrClFN2 and a molecular weight of 319.61 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
PubChem CID116738618
Molecular FormulaC12H13BrClFN2
Molecular Weight319.61 g/mol
Exact Mass317.99
IUPAC Name6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
SMILESCCCn1c(C(C)Cl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrClFN2/c1-3-4-17-11-5-8(13)9(15)6-10(11)16-12(17)7(2)14/h5-7H,3-4H2,1-2H3
InChIKeyUXAHVNKNOJDHBL-UHFFFAOYSA-N
XLogP4.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
CID 116738639
2-[2-[6-bromo-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739068
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
6-bromo-2-(1-chloroethyl)-5-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414410
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propan-2-ylbenzimidazole
CID 116738566
N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
CID 66086336
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894
5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
CID 66086519
2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63597385
2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
CID 112752136
5-bromo-6-fluoro-1-propylbenzimidazol-2-amine
CID 66088233
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole (CID 116738618) is 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole is CCCn1c(C(C)Cl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole?
The InChIKey is UXAHVNKNOJDHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2/c1-3-4-17-11-5-8(13)9(15)6-10(11)16-12(17)7(2)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole?
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole has a molecular weight of 319.61 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole is sourced from PubChem (CID 116738618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).