2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid

C10H9BrF2O3 — CID 171023844

IUPAC2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
SMILESCc1cc(OC(F)F)cc(CBr)c1C(=O)O
InChIInChI=1S/C10H9BrF2O3/c1-5-2-7(16-10(12)13)3-6(4-11)8(5)9(14)15/h2-3,10H,4H2,1H3,(H,14,15)
InChIKeyDMMFHUGYRPPUOZ-UHFFFAOYSA-N
MW295.08 g/mol
LogP3.19
Rot. Bonds4

About 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid

2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid (PubChem CID 171023844) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
PubChem CID171023844
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
SMILESCc1cc(OC(F)F)cc(CBr)c1C(=O)O
InChIInChI=1S/C10H9BrF2O3/c1-5-2-7(16-10(12)13)3-6(4-11)8(5)9(14)15/h2-3,10H,4H2,1H3,(H,14,15)
InChIKeyDMMFHUGYRPPUOZ-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-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
CID 171023330
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-6-methylphenyl]acetate
CID 171016120
1-[4-(difluoromethoxy)-2,6-dimethylphenyl]ethanone
CID 131525559
methyl 2-[2-(bromomethyl)-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171017767
methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017399
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid
CID 131547586
2-hydroxy-6-methyl-4-(1-phenoxyethoxy)benzoic acid
CID 70267324
ethyl 2-[2-amino-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171011845
2-chloro-6-methyl-4-propan-2-yloxybenzoic acid
CID 140590140
2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid
CID 89264146
5-(difluoromethoxy)-2-formyl-3-methylbenzoic acid
CID 171032097

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid?
The IUPAC name of 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid (CID 171023844) is 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid.
What is the SMILES notation for 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid?
The canonical SMILES for 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid is Cc1cc(OC(F)F)cc(CBr)c1C(=O)O.
What is the InChIKey of 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid?
The InChIKey is DMMFHUGYRPPUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-5-2-7(16-10(12)13)3-6(4-11)8(5)9(14)15/h2-3,10H,4H2,1H3,(H,14,15).
What are the key properties of 2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid?
2-(bromomethyl)-4-(difluoromethoxy)-6-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)-4-(difluoromethoxy)-6-methylbenzoic acid is sourced from PubChem (CID 171023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).