5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid

C9H8BrFO3 — CID 171025252

IUPAC5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
SMILESCOc1cc(F)c(C(=O)O)cc1CBr
InChIInChI=1S/C9H8BrFO3/c1-14-8-3-7(11)6(9(12)13)2-5(8)4-10/h2-3H,4H2,1H3,(H,12,13)
InChIKeyRMPRDQAVCOYTAN-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.43
Rot. Bonds3

About 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid

5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid (PubChem CID 171025252) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
PubChem CID171025252
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Name5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
SMILESCOc1cc(F)c(C(=O)O)cc1CBr
InChIInChI=1S/C9H8BrFO3/c1-14-8-3-7(11)6(9(12)13)2-5(8)4-10/h2-3H,4H2,1H3,(H,12,13)
InChIKeyRMPRDQAVCOYTAN-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399
4-(bromomethyl)-5-methoxy-2-methylbenzoic acid
CID 91311963
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
5-(fluoromethyl)-2,4-dimethoxybenzoic acid
CID 84680158
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid
CID 158719520
2-[2-(bromomethyl)-4-fluoro-6-methoxyphenyl]acetic acid
CID 171024915
2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid
CID 117308807
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid?
The IUPAC name of 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid (CID 171025252) is 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid.
What is the SMILES notation for 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid?
The canonical SMILES for 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid is COc1cc(F)c(C(=O)O)cc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid?
The InChIKey is RMPRDQAVCOYTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-14-8-3-7(11)6(9(12)13)2-5(8)4-10/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid?
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid has a molecular weight of 263.06 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid is sourced from PubChem (CID 171025252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).