2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid

C11H11BrF2O3 — CID 171023330

IUPAC2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
SMILESCc1c(CBr)cc(OC(F)F)cc1CC(=O)O
InChIInChI=1S/C11H11BrF2O3/c1-6-7(4-10(15)16)2-9(17-11(13)14)3-8(6)5-12/h2-3,11H,4-5H2,1H3,(H,15,16)
InChIKeyDAOPEFDNPNOVDF-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.12
Rot. Bonds5

About 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid

2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid (PubChem CID 171023330) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
PubChem CID171023330
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
SMILESCc1c(CBr)cc(OC(F)F)cc1CC(=O)O
InChIInChI=1S/C11H11BrF2O3/c1-6-7(4-10(15)16)2-9(17-11(13)14)3-8(6)5-12/h2-3,11H,4-5H2,1H3,(H,15,16)
InChIKeyDAOPEFDNPNOVDF-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 53.12
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

methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017399
2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
CID 171023844
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-6-methylphenyl]acetate
CID 171016120
2-[2-chloro-5-(difluoromethoxy)-3-fluorophenyl]acetic acid
CID 171003435
methyl 2-[2-(bromomethyl)-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171017767
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid
CID 171026289
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid?
The IUPAC name of 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid (CID 171023330) is 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid is Cc1c(CBr)cc(OC(F)F)cc1CC(=O)O.
What is the InChIKey of 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid?
The InChIKey is DAOPEFDNPNOVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-6-7(4-10(15)16)2-9(17-11(13)14)3-8(6)5-12/h2-3,11H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid?
2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid has a molecular weight of 309.11 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid is sourced from PubChem (CID 171023330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).