2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid

C11H11ClF2O3 — CID 171022072

IUPAC2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
SMILESCc1cc(CCl)c(CC(=O)O)cc1OC(F)F
InChIInChI=1S/C11H11ClF2O3/c1-6-2-8(5-12)7(4-10(15)16)3-9(6)17-11(13)14/h2-3,11H,4-5H2,1H3,(H,15,16)
InChIKeyUGJRBQXYVKWTDS-UHFFFAOYSA-N
MW264.65 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid

2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid (PubChem CID 171022072) has the molecular formula C11H11ClF2O3 and a molecular weight of 264.65 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
PubChem CID171022072
Molecular FormulaC11H11ClF2O3
Molecular Weight264.65 g/mol
Exact Mass264.04
IUPAC Name2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
SMILESCc1cc(CCl)c(CC(=O)O)cc1OC(F)F
InChIInChI=1S/C11H11ClF2O3/c1-6-2-8(5-12)7(4-10(15)16)3-9(6)17-11(13)14/h2-3,11H,4-5H2,1H3,(H,15,16)
InChIKeyUGJRBQXYVKWTDS-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.65
LogP ≤ 52.96
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-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid
CID 171032111
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
2-[5-chloro-2-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171005300
2-[4-(difluoromethoxy)-5-fluoro-2-methylphenyl]acetic acid
CID 171031868
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
[2-chloro-4-(difluoromethoxy)-5-methylphenyl]methanol
CID 164895571
2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 171021492
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397
ethyl 2-[2-(chloromethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019675

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid (CID 171022072) is 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid is Cc1cc(CCl)c(CC(=O)O)cc1OC(F)F.
What is the InChIKey of 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid?
The InChIKey is UGJRBQXYVKWTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3/c1-6-2-8(5-12)7(4-10(15)16)3-9(6)17-11(13)14/h2-3,11H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid?
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid has a molecular weight of 264.65 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid is sourced from PubChem (CID 171022072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).