bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone

C15H8Br4F2O — CID 139698478

IUPACbis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone
SMILESO=C(c1cc(F)cc(CBr)c1Br)c1cc(F)cc(CBr)c1Br
InChIInChI=1S/C15H8Br4F2O/c16-5-7-1-9(20)3-11(13(7)18)15(22)12-4-10(21)2-8(6-17)14(12)19/h1-4H,5-6H2
InChIKeyLQROAUXIGKGEHF-UHFFFAOYSA-N
MW561.84 g/mol
LogP6.51
Rot. Bonds4

About bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone

bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone (PubChem CID 139698478) has the molecular formula C15H8Br4F2O and a molecular weight of 561.84 g/mol. Its IUPAC name is bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone.

Molecular Properties

Compound Namebis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone
PubChem CID139698478
Molecular FormulaC15H8Br4F2O
Molecular Weight561.84 g/mol
Exact Mass557.73
IUPAC Namebis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone
SMILESO=C(c1cc(F)cc(CBr)c1Br)c1cc(F)cc(CBr)c1Br
InChIInChI=1S/C15H8Br4F2O/c16-5-7-1-9(20)3-11(13(7)18)15(22)12-4-10(21)2-8(6-17)14(12)19/h1-4H,5-6H2
InChIKeyLQROAUXIGKGEHF-UHFFFAOYSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.84
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(bromomethyl)-5-fluoro-3-iodobenzene
CID 131332707
2-bromo-5-fluoro-3-(nitromethyl)benzoic acid
CID 174440120
methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
CID 171024965
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
2-bromo-1-(2-bromo-3,5-difluorophenyl)ethanone
CID 122237338
1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone
CID 131992624
ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
CID 171017441
bis[3-bromo-4-(bromomethyl)-2-methylphenyl]methanone
CID 139698591
bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone
CID 139698496
1-[2-(bromomethyl)-5-fluorophenyl]-2-chloropropan-1-one
CID 131014142
2,3-dibromo-5-fluorobenzamide
CID 119023969
methyl 2-(bromomethyl)-4-fluoro-6-methoxybenzoate
CID 171017402

Frequently Asked Questions

What is the IUPAC name of bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone?
The IUPAC name of bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone (CID 139698478) is bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone.
What is the SMILES notation for bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone?
The canonical SMILES for bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone is O=C(c1cc(F)cc(CBr)c1Br)c1cc(F)cc(CBr)c1Br.
What is the InChIKey of bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone?
The InChIKey is LQROAUXIGKGEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br4F2O/c16-5-7-1-9(20)3-11(13(7)18)15(22)12-4-10(21)2-8(6-17)14(12)19/h1-4H,5-6H2.
What are the key properties of bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone?
bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone has a molecular weight of 561.84 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone is sourced from PubChem (CID 139698478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).