1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol

C23H21BrFN3O2 — CID 46241494

IUPAC1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILES[H]/N=c1/n(Cc2ccc(Br)cc2)c2ccccc2n1CC(O)COc1ccc(F)cc1
InChIInChI=1S/C23H21BrFN3O2/c24-17-7-5-16(6-8-17)13-27-21-3-1-2-4-22(21)28(23(27)26)14-19(29)15-30-20-11-9-18(25)10-12-20/h1-12,19,26,29H,13-15H2/b26-23-
InChIKeyYOMXDSIGPCAUBW-RWEWTDSWSA-N
MW470.34 g/mol
LogP4.31
Rot. Bonds7

About 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol

1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 46241494) has the molecular formula C23H21BrFN3O2 and a molecular weight of 470.34 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol
PubChem CID46241494
Molecular FormulaC23H21BrFN3O2
Molecular Weight470.34 g/mol
Exact Mass469.08
IUPAC Name1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILES[H]/N=c1/n(Cc2ccc(Br)cc2)c2ccccc2n1CC(O)COc1ccc(F)cc1
InChIInChI=1S/C23H21BrFN3O2/c24-17-7-5-16(6-8-17)13-27-21-3-1-2-4-22(21)28(23(27)26)14-19(29)15-30-20-11-9-18(25)10-12-20/h1-12,19,26,29H,13-15H2/b26-23-
InChIKeyYOMXDSIGPCAUBW-RWEWTDSWSA-N
XLogP4.31
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol
CID 51003780
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 51003775
(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride
CID 53314658
(2R)-1-(4-chlorophenoxy)-3-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 1118373
(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
CID 2858826
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
1-(4-bromophenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanol
CID 71079180

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol (CID 46241494) is 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol is [H]/N=c1/n(Cc2ccc(Br)cc2)c2ccccc2n1CC(O)COc1ccc(F)cc1.
What is the InChIKey of 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is YOMXDSIGPCAUBW-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H21BrFN3O2/c24-17-7-5-16(6-8-17)13-27-21-3-1-2-4-22(21)28(23(27)26)14-19(29)15-30-20-11-9-18(25)10-12-20/h1-12,19,26,29H,13-15H2/b26-23-.
What are the key properties of 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 470.34 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 46241494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).