2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid

C10H10BrFO3 — CID 130139281

IUPAC2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CBr)c(F)c(CC(=O)O)c1
InChIInChI=1S/C10H10BrFO3/c1-15-8-2-6(4-9(13)14)10(12)7(3-8)5-11/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyYFSUMOLYSQGZBW-UHFFFAOYSA-N
MW277.09 g/mol
LogP2.36
Rot. Bonds4

About 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid

2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid (PubChem CID 130139281) has the molecular formula C10H10BrFO3 and a molecular weight of 277.09 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid
PubChem CID130139281
Molecular FormulaC10H10BrFO3
Molecular Weight277.09 g/mol
Exact Mass275.98
IUPAC Name2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CBr)c(F)c(CC(=O)O)c1
InChIInChI=1S/C10H10BrFO3/c1-15-8-2-6(4-9(13)14)10(12)7(3-8)5-11/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyYFSUMOLYSQGZBW-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 52.36
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

ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130056344
2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid
CID 171010724
2-[2-(bromomethyl)-4-fluoro-6-methoxyphenyl]acetic acid
CID 171024915
1-(2-fluoro-3-hydroxy-5-methoxyphenyl)propan-2-one
CID 117287584
3-ethyl-2-fluoro-5-methoxybenzoic acid
CID 123425084
2-(2,3-diamino-5-methoxyphenyl)acetic acid
CID 171011380
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
ethyl 2-[3-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017762
2-(3-bromo-2-fluoro-4,5-dimethoxyphenyl)acetic acid
CID 117472876
2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
CID 171023330
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
2-(1-fluoro-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 117348841

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid (CID 130139281) is 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid is COc1cc(CBr)c(F)c(CC(=O)O)c1.
What is the InChIKey of 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid?
The InChIKey is YFSUMOLYSQGZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO3/c1-15-8-2-6(4-9(13)14)10(12)7(3-8)5-11/h2-3H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid?
2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid has a molecular weight of 277.09 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid is sourced from PubChem (CID 130139281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).