1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole

C20H21BrF2N2 — CID 57142587

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole
SMILESCCC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C20H21BrF2N2/c1-4-20(2,3)11-19-24-17-10-15(22)7-8-18(17)25(19)12-13-5-6-14(21)9-16(13)23/h5-10H,4,11-12H2,1-3H3
InChIKeyUZHSHSFUGBFOOD-UHFFFAOYSA-N
MW407.30 g/mol
LogP6.10
Rot. Bonds5

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole

1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole (PubChem CID 57142587) has the molecular formula C20H21BrF2N2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole
PubChem CID57142587
Molecular FormulaC20H21BrF2N2
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole
SMILESCCC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C20H21BrF2N2/c1-4-20(2,3)11-19-24-17-10-15(22)7-8-18(17)25(19)12-13-5-6-14(21)9-16(13)23/h5-10H,4,11-12H2,1-3H3
InChIKeyUZHSHSFUGBFOOD-UHFFFAOYSA-N
XLogP6.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole
CID 57003096
1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole
CID 19806376
5-bromo-2-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]benzimidazole
CID 63795004
5-bromo-1,2-bis(2,2-dimethylpropyl)benzimidazole
CID 90864285
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
(1-ethyl-5-fluorobenzimidazol-2-yl)methanol
CID 63756217
3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde
CID 10089402
ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
CID 14953025
4-(5-bromo-1-ethylbenzimidazol-2-yl)-2-methylbutan-2-amine
CID 62047954
3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666168
3-(1-ethyl-5-fluorobenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one
CID 79872626
N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-2-methylpropan-2-amine
CID 63772507

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole (CID 57142587) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole is CCC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole?
The InChIKey is UZHSHSFUGBFOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF2N2/c1-4-20(2,3)11-19-24-17-10-15(22)7-8-18(17)25(19)12-13-5-6-14(21)9-16(13)23/h5-10H,4,11-12H2,1-3H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole?
1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole has a molecular weight of 407.30 g/mol, XLogP of 6.10, 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-(2,2-dimethylbutyl)-5-fluorobenzimidazole is sourced from PubChem (CID 57142587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).