[2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone

C15H11Br2FO3 — CID 134514577

IUPAC[2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(CBr)cc2Br)c(O)cc1F
InChIInChI=1S/C15H11Br2FO3/c1-21-14-5-10(13(19)6-12(14)18)15(20)9-3-2-8(7-16)4-11(9)17/h2-6,19H,7H2,1H3
InChIKeyIBCPSRMLTRDOEL-UHFFFAOYSA-N
MW418.06 g/mol
LogP4.43
Rot. Bonds4

About [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone

[2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone (PubChem CID 134514577) has the molecular formula C15H11Br2FO3 and a molecular weight of 418.06 g/mol. Its IUPAC name is [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone
PubChem CID134514577
Molecular FormulaC15H11Br2FO3
Molecular Weight418.06 g/mol
Exact Mass415.91
IUPAC Name[2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(CBr)cc2Br)c(O)cc1F
InChIInChI=1S/C15H11Br2FO3/c1-21-14-5-10(13(19)6-12(14)18)15(20)9-3-2-8(7-16)4-11(9)17/h2-6,19H,7H2,1H3
InChIKeyIBCPSRMLTRDOEL-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.06
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-(bromomethyl)phenyl]-(2-methoxy-4-methylphenyl)methanone
CID 134514613
1-(2-bromo-4-fluoro-5-methoxyphenyl)ethanone
CID 131613610
[2-bromo-4-(bromomethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 146240510
(2-bromo-4-fluorophenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339651
(2-bromophenyl)-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 62866561
(2-bromo-4,5-dimethoxyphenyl)-(5-bromo-2-fluorophenyl)methanone
CID 43338945
(2-bromo-4-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methanone
CID 114025571
(4-bromo-2-fluorophenyl)-(2-bromo-4-methoxyphenyl)methanone
CID 60786111
2-(3-bromo-4-fluorophenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790005
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 107538191
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-bromophenyl)methanone
CID 103394193
(2-bromo-5-fluorophenyl)-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 62865668

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone?
The IUPAC name of [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone (CID 134514577) is [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone.
What is the SMILES notation for [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone?
The canonical SMILES for [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone is COc1cc(C(=O)c2ccc(CBr)cc2Br)c(O)cc1F.
What is the InChIKey of [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone?
The InChIKey is IBCPSRMLTRDOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FO3/c1-21-14-5-10(13(19)6-12(14)18)15(20)9-3-2-8(7-16)4-11(9)17/h2-6,19H,7H2,1H3.
What are the key properties of [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone?
[2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone has a molecular weight of 418.06 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(bromomethyl)phenyl]-(4-fluoro-2-hydroxy-5-methoxyphenyl)methanone is sourced from PubChem (CID 134514577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).