methyl 5-bromo-2-fluoro-3-phenylbenzoate

C14H10BrFO2 — CID 164891347

IUPACmethyl 5-bromo-2-fluoro-3-phenylbenzoate
SMILESCOC(=O)c1cc(Br)cc(-c2ccccc2)c1F
InChIInChI=1S/C14H10BrFO2/c1-18-14(17)12-8-10(15)7-11(13(12)16)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyITQAFDMHQFCMOI-UHFFFAOYSA-N
MW309.13 g/mol
LogP4.04
Rot. Bonds2

About methyl 5-bromo-2-fluoro-3-phenylbenzoate

methyl 5-bromo-2-fluoro-3-phenylbenzoate (PubChem CID 164891347) has the molecular formula C14H10BrFO2 and a molecular weight of 309.13 g/mol. Its IUPAC name is methyl 5-bromo-2-fluoro-3-phenylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-fluoro-3-phenylbenzoate
PubChem CID164891347
Molecular FormulaC14H10BrFO2
Molecular Weight309.13 g/mol
Exact Mass307.98
IUPAC Namemethyl 5-bromo-2-fluoro-3-phenylbenzoate
SMILESCOC(=O)c1cc(Br)cc(-c2ccccc2)c1F
InChIInChI=1S/C14H10BrFO2/c1-18-14(17)12-8-10(15)7-11(13(12)16)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyITQAFDMHQFCMOI-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate
CID 132502729
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 3-cyano-2-fluoro-4-phenylbenzoate
CID 170991801
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
5-bromo-2-fluoro-3-phenylbenzaldehyde
CID 163198089
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
methyl 2-(3-bromo-5-chlorophenyl)benzoate
CID 142754386
methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
CID 168538645
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-fluoro-3-phenylbenzoate?
The IUPAC name of methyl 5-bromo-2-fluoro-3-phenylbenzoate (CID 164891347) is methyl 5-bromo-2-fluoro-3-phenylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-fluoro-3-phenylbenzoate?
The canonical SMILES for methyl 5-bromo-2-fluoro-3-phenylbenzoate is COC(=O)c1cc(Br)cc(-c2ccccc2)c1F.
What is the InChIKey of methyl 5-bromo-2-fluoro-3-phenylbenzoate?
The InChIKey is ITQAFDMHQFCMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2/c1-18-14(17)12-8-10(15)7-11(13(12)16)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 5-bromo-2-fluoro-3-phenylbenzoate?
methyl 5-bromo-2-fluoro-3-phenylbenzoate has a molecular weight of 309.13 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-fluoro-3-phenylbenzoate is sourced from PubChem (CID 164891347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).