2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid

C9H6ClF3O3 — CID 171021997

IUPAC2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid
SMILESO=C(O)c1cc(OC(F)F)c(F)cc1CCl
InChIInChI=1S/C9H6ClF3O3/c10-3-4-1-6(11)7(16-9(12)13)2-5(4)8(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyHCVPAEWPELXQCL-UHFFFAOYSA-N
MW254.59 g/mol
LogP2.86
Rot. Bonds4

About 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid

2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid (PubChem CID 171021997) has the molecular formula C9H6ClF3O3 and a molecular weight of 254.59 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid
PubChem CID171021997
Molecular FormulaC9H6ClF3O3
Molecular Weight254.59 g/mol
Exact Mass254.00
IUPAC Name2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid
SMILESO=C(O)c1cc(OC(F)F)c(F)cc1CCl
InChIInChI=1S/C9H6ClF3O3/c10-3-4-1-6(11)7(16-9(12)13)2-5(4)8(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyHCVPAEWPELXQCL-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 52.86
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

ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934
4-(difluoromethoxy)-5-fluoro-2-methylbenzoic acid
CID 131290844
2-(chloromethyl)-6-(difluoromethoxy)-4-fluorobenzoic acid
CID 171022135
2-[4-(difluoromethoxy)-5-fluoro-2-methylphenyl]acetic acid
CID 171031868
4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid
CID 171021802
2,4-dichloro-5-(difluoromethoxy)benzoic acid
CID 119020292
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 171021492
5-(chloromethyl)-2,4-difluorobenzoic acid
CID 112693918

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid?
The IUPAC name of 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid (CID 171021997) is 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid?
The canonical SMILES for 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid is O=C(O)c1cc(OC(F)F)c(F)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid?
The InChIKey is HCVPAEWPELXQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O3/c10-3-4-1-6(11)7(16-9(12)13)2-5(4)8(14)15/h1-2,9H,3H2,(H,14,15).
What are the key properties of 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid?
2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid has a molecular weight of 254.59 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid is sourced from PubChem (CID 171021997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).