2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C22H24BrFN2O — CID 59715386

IUPAC2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C1=NC2CCCCC2N1
InChIInChI=1S/C22H24BrFN2O/c1-27-21-12-10-15(23)13-14(21)9-11-16-17(5-4-6-18(16)24)22-25-19-7-2-3-8-20(19)26-22/h4-6,10,12-13,19-20H,2-3,7-9,11H2,1H3,(H,25,26)
InChIKeyGEGGSTZJFMRGKR-UHFFFAOYSA-N
MW431.35 g/mol
LogP5.04
Rot. Bonds5

About 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 59715386) has the molecular formula C22H24BrFN2O and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID59715386
Molecular FormulaC22H24BrFN2O
Molecular Weight431.35 g/mol
Exact Mass430.11
IUPAC Name2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C1=NC2CCCCC2N1
InChIInChI=1S/C22H24BrFN2O/c1-27-21-12-10-15(23)13-14(21)9-11-16-17(5-4-6-18(16)24)22-25-19-7-2-3-8-20(19)26-22/h4-6,10,12-13,19-20H,2-3,7-9,11H2,1H3,(H,25,26)
InChIKeyGEGGSTZJFMRGKR-UHFFFAOYSA-N
XLogP5.04
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 90488979
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1-methyl-4,5-dihydroimidazole
CID 59715225
(3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 41187397
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 75480027
1-[3-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]propyl]-4-methylpiperazine
CID 59715320
1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177313747
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-5-methyl-4-propan-2-yl-4,5-dihydro-1H-imidazole
CID 90994336
(3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 26008367
(3aR,7aR)-2-[2-[2-(2-methylnaphthalen-1-yl)ethyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;(7aS)-3-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole;(7aS)-2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1-propyl-3a,4,5,6,7,7a-hexahydrobenzimidazole;3-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;3-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]-2-methylpropanenitrile;3-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]propanenitrile;2-[3-fluoro-2-(2-phenylethyl)phenyl]-4,5-dihydro-1H-imidazole
CID 160686600
2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 69204606
5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole
CID 162569189
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine
CID 142904768

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 59715386) is 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is COc1ccc(Br)cc1CCc1c(F)cccc1C1=NC2CCCCC2N1.
What is the InChIKey of 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is GEGGSTZJFMRGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O/c1-27-21-12-10-15(23)13-14(21)9-11-16-17(5-4-6-18(16)24)22-25-19-7-2-3-8-20(19)26-22/h4-6,10,12-13,19-20H,2-3,7-9,11H2,1H3,(H,25,26).
What are the key properties of 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 431.35 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 59715386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).