1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole

C18H18BrFN2 — CID 19806376

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole
SMILESCCCCc1nc2ccccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H18BrFN2/c1-2-3-8-18-21-16-6-4-5-7-17(16)22(18)12-13-9-10-14(19)11-15(13)20/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyDQUQCKMYAOXCNF-UHFFFAOYSA-N
MW361.26 g/mol
LogP5.33
Rot. Bonds5

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole

1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole (PubChem CID 19806376) has the molecular formula C18H18BrFN2 and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole
PubChem CID19806376
Molecular FormulaC18H18BrFN2
Molecular Weight361.26 g/mol
Exact Mass360.06
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole
SMILESCCCCc1nc2ccccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H18BrFN2/c1-2-3-8-18-21-16-6-4-5-7-17(16)22(18)12-13-9-10-14(19)11-15(13)20/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyDQUQCKMYAOXCNF-UHFFFAOYSA-N
XLogP5.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole
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1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
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1-ethyl-2-pentylbenzimidazole
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6-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
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1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylbenzimidazol-2-one
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4-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-fluoroaniline
CID 61020055
3-(2-butylbenzimidazol-1-yl)propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole (CID 19806376) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole is CCCCc1nc2ccccc2n1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole?
The InChIKey is DQUQCKMYAOXCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2/c1-2-3-8-18-21-16-6-4-5-7-17(16)22(18)12-13-9-10-14(19)11-15(13)20/h4-7,9-11H,2-3,8,12H2,1H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole?
1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole has a molecular weight of 361.26 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole is sourced from PubChem (CID 19806376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).