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

C10H9BrF2O3 — CID 171023978

IUPAC4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
SMILESCc1cc(CBr)c(OC(F)F)cc1C(=O)O
InChIInChI=1S/C10H9BrF2O3/c1-5-2-6(4-11)8(16-10(12)13)3-7(5)9(14)15/h2-3,10H,4H2,1H3,(H,14,15)
InChIKeyLUOGWEZHSLILCM-UHFFFAOYSA-N
MW295.08 g/mol
LogP3.19
Rot. Bonds4

About 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid

4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid (PubChem CID 171023978) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
PubChem CID171023978
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
SMILESCc1cc(CBr)c(OC(F)F)cc1C(=O)O
InChIInChI=1S/C10H9BrF2O3/c1-5-2-6(4-11)8(16-10(12)13)3-7(5)9(14)15/h2-3,10H,4H2,1H3,(H,14,15)
InChIKeyLUOGWEZHSLILCM-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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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid?
The IUPAC name of 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid (CID 171023978) is 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid is Cc1cc(CBr)c(OC(F)F)cc1C(=O)O.
What is the InChIKey of 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid?
The InChIKey is LUOGWEZHSLILCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-5-2-6(4-11)8(16-10(12)13)3-7(5)9(14)15/h2-3,10H,4H2,1H3,(H,14,15).
What are the key properties of 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid?
4-(bromomethyl)-5-(difluoromethoxy)-2-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 4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid is sourced from PubChem (CID 171023978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).