methyl 5-(4-bromobenzoyl)-2-fluorobenzoate

C15H10BrFO3 — CID 66724811

IUPACmethyl 5-(4-bromobenzoyl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)ccc1F
InChIInChI=1S/C15H10BrFO3/c1-20-15(19)12-8-10(4-7-13(12)17)14(18)9-2-5-11(16)6-3-9/h2-8H,1H3
InChIKeyNMYIIBGQKLPHJV-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.61
Rot. Bonds3

About methyl 5-(4-bromobenzoyl)-2-fluorobenzoate

methyl 5-(4-bromobenzoyl)-2-fluorobenzoate (PubChem CID 66724811) has the molecular formula C15H10BrFO3 and a molecular weight of 337.14 g/mol. Its IUPAC name is methyl 5-(4-bromobenzoyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-bromobenzoyl)-2-fluorobenzoate
PubChem CID66724811
Molecular FormulaC15H10BrFO3
Molecular Weight337.14 g/mol
Exact Mass335.98
IUPAC Namemethyl 5-(4-bromobenzoyl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)ccc1F
InChIInChI=1S/C15H10BrFO3/c1-20-15(19)12-8-10(4-7-13(12)17)14(18)9-2-5-11(16)6-3-9/h2-8H,1H3
InChIKeyNMYIIBGQKLPHJV-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 175964805
methyl 4-fluoro-3-(3-fluorobenzoyl)benzoate
CID 22260738
methyl 2-fluoro-5-iodobenzoate
CID 24820379
(4-bromophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62963924
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803581
(5-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanone
CID 43337748
methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)phenyl]methanone
CID 84604720
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate
CID 37412583
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromobenzoyl)-2-fluorobenzoate?
The IUPAC name of methyl 5-(4-bromobenzoyl)-2-fluorobenzoate (CID 66724811) is methyl 5-(4-bromobenzoyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(4-bromobenzoyl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(4-bromobenzoyl)-2-fluorobenzoate is COC(=O)c1cc(C(=O)c2ccc(Br)cc2)ccc1F.
What is the InChIKey of methyl 5-(4-bromobenzoyl)-2-fluorobenzoate?
The InChIKey is NMYIIBGQKLPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFO3/c1-20-15(19)12-8-10(4-7-13(12)17)14(18)9-2-5-11(16)6-3-9/h2-8H,1H3.
What are the key properties of methyl 5-(4-bromobenzoyl)-2-fluorobenzoate?
methyl 5-(4-bromobenzoyl)-2-fluorobenzoate has a molecular weight of 337.14 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromobenzoyl)-2-fluorobenzoate is sourced from PubChem (CID 66724811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).