methyl 6-bromo-2-fluoro-3-methoxybenzoate

C9H8BrFO3 — CID 67053695

IUPACmethyl 6-bromo-2-fluoro-3-methoxybenzoate
SMILESCOC(=O)c1c(Br)ccc(OC)c1F
InChIInChI=1S/C9H8BrFO3/c1-13-6-4-3-5(10)7(8(6)11)9(12)14-2/h3-4H,1-2H3
InChIKeyTWOBQNWSLXGOBW-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.38
Rot. Bonds2

About methyl 6-bromo-2-fluoro-3-methoxybenzoate

methyl 6-bromo-2-fluoro-3-methoxybenzoate (PubChem CID 67053695) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is methyl 6-bromo-2-fluoro-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 6-bromo-2-fluoro-3-methoxybenzoate
PubChem CID67053695
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Namemethyl 6-bromo-2-fluoro-3-methoxybenzoate
SMILESCOC(=O)c1c(Br)ccc(OC)c1F
InChIInChI=1S/C9H8BrFO3/c1-13-6-4-3-5(10)7(8(6)11)9(12)14-2/h3-4H,1-2H3
InChIKeyTWOBQNWSLXGOBW-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-2-fluoro-3-methoxyphenyl)-2,2-difluoroethanone
CID 164894872
methyl 2-amino-6-bromo-3-methoxybenzoate
CID 61070417
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 6-bromo-2,4-difluoro-3-methoxybenzoate
CID 118189517
methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate
CID 167638508
methyl 2,6-difluoro-3-methoxy-5-methylbenzoate
CID 90163848
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate
CID 134648331
methyl 6-bromo-3-ethoxy-2-methylbenzoate
CID 86723776
6-bromo-2-fluoro-3-methoxybenzenethiol
CID 171005747

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-fluoro-3-methoxybenzoate?
The IUPAC name of methyl 6-bromo-2-fluoro-3-methoxybenzoate (CID 67053695) is methyl 6-bromo-2-fluoro-3-methoxybenzoate.
What is the SMILES notation for methyl 6-bromo-2-fluoro-3-methoxybenzoate?
The canonical SMILES for methyl 6-bromo-2-fluoro-3-methoxybenzoate is COC(=O)c1c(Br)ccc(OC)c1F.
What is the InChIKey of methyl 6-bromo-2-fluoro-3-methoxybenzoate?
The InChIKey is TWOBQNWSLXGOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-13-6-4-3-5(10)7(8(6)11)9(12)14-2/h3-4H,1-2H3.
What are the key properties of methyl 6-bromo-2-fluoro-3-methoxybenzoate?
methyl 6-bromo-2-fluoro-3-methoxybenzoate has a molecular weight of 263.06 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-fluoro-3-methoxybenzoate is sourced from PubChem (CID 67053695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).