2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid

C10H8ClF3O3 — CID 171021492

IUPAC2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)cc(OC(F)F)c1CCl
InChIInChI=1S/C10H8ClF3O3/c11-4-7-5(2-9(15)16)1-6(12)3-8(7)17-10(13)14/h1,3,10H,2,4H2,(H,15,16)
InChIKeyNDJZQGZGAQTTOS-UHFFFAOYSA-N
MW268.62 g/mol
LogP2.79
Rot. Bonds5

About 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid

2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid (PubChem CID 171021492) has the molecular formula C10H8ClF3O3 and a molecular weight of 268.62 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
PubChem CID171021492
Molecular FormulaC10H8ClF3O3
Molecular Weight268.62 g/mol
Exact Mass268.01
IUPAC Name2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)cc(OC(F)F)c1CCl
InChIInChI=1S/C10H8ClF3O3/c11-4-7-5(2-9(15)16)1-6(12)3-8(7)17-10(13)14/h1,3,10H,2,4H2,(H,15,16)
InChIKeyNDJZQGZGAQTTOS-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 52.79
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-(chloromethyl)-6-(difluoromethoxy)-4-fluorobenzoic acid
CID 171022135
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
2-[5-chloro-2-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171005300
[2-(difluoromethoxy)-4,6-difluorophenyl]methanol
CID 130934755
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid
CID 171021997
2-[2-(difluoromethoxy)-6-fluoro-4-nitrophenyl]acetic acid
CID 171032004
2-[4-(difluoromethoxy)-5-fluoro-2-methylphenyl]acetic acid
CID 171031868
ethyl 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019460
2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid
CID 171007607
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid (CID 171021492) is 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid is O=C(O)Cc1cc(F)cc(OC(F)F)c1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid?
The InChIKey is NDJZQGZGAQTTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3/c11-4-7-5(2-9(15)16)1-6(12)3-8(7)17-10(13)14/h1,3,10H,2,4H2,(H,15,16).
What are the key properties of 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid?
2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid has a molecular weight of 268.62 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid is sourced from PubChem (CID 171021492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).