2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid

C10H9BrF2O3 — CID 171023579

IUPAC2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid
SMILESCc1cc(OC(F)F)c(CBr)c(C(=O)O)c1
InChIInChI=1S/C10H9BrF2O3/c1-5-2-6(9(14)15)7(4-11)8(3-5)16-10(12)13/h2-3,10H,4H2,1H3,(H,14,15)
InChIKeyFWRCLQYDKBDIBY-UHFFFAOYSA-N
MW295.08 g/mol
LogP3.19
Rot. Bonds4

About 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid

2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid (PubChem CID 171023579) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid
PubChem CID171023579
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid
SMILESCc1cc(OC(F)F)c(CBr)c(C(=O)O)c1
InChIInChI=1S/C10H9BrF2O3/c1-5-2-6(9(14)15)7(4-11)8(3-5)16-10(12)13/h2-3,10H,4H2,1H3,(H,14,15)
InChIKeyFWRCLQYDKBDIBY-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 53.19
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

2-(bromomethyl)-3,5-dimethylbenzoic acid
CID 171024686
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
2-fluoro-5-methyl-3-propan-2-yloxybenzoic acid
CID 164893503
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
4-(difluoromethoxy)-5-fluoro-2-methylbenzoic acid
CID 131290844
methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
CID 171019426
2,4-dichloro-5-(difluoromethoxy)benzoic acid
CID 119020292
2,5-dibromo-4-(difluoromethoxy)benzoic acid
CID 119002242
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
CID 131277260
1-[2-(difluoromethoxy)-6-iodo-4-methylphenyl]ethanone
CID 131616290
4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid?
The IUPAC name of 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid (CID 171023579) is 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid.
What is the SMILES notation for 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid?
The canonical SMILES for 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid is Cc1cc(OC(F)F)c(CBr)c(C(=O)O)c1.
What is the InChIKey of 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid?
The InChIKey is FWRCLQYDKBDIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-5-2-6(9(14)15)7(4-11)8(3-5)16-10(12)13/h2-3,10H,4H2,1H3,(H,14,15).
What are the key properties of 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid?
2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid has a molecular weight of 295.08 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid is sourced from PubChem (CID 171023579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).