4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid

C9H6ClF3O3 — CID 171021802

IUPAC4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cc(CCl)cc1OC(F)F
InChIInChI=1S/C9H6ClF3O3/c10-3-4-1-5(11)7(8(14)15)6(2-4)16-9(12)13/h1-2,9H,3H2,(H,14,15)
InChIKeyPFXDASLQJVQWMV-UHFFFAOYSA-N
MW254.59 g/mol
LogP2.86
Rot. Bonds4

About 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid

4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid (PubChem CID 171021802) has the molecular formula C9H6ClF3O3 and a molecular weight of 254.59 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid
PubChem CID171021802
Molecular FormulaC9H6ClF3O3
Molecular Weight254.59 g/mol
Exact Mass254.00
IUPAC Name4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cc(CCl)cc1OC(F)F
InChIInChI=1S/C9H6ClF3O3/c10-3-4-1-5(11)7(8(14)15)6(2-4)16-9(12)13/h1-2,9H,3H2,(H,14,15)
InChIKeyPFXDASLQJVQWMV-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

2-(chloromethyl)-6-(difluoromethoxy)-4-fluorobenzoic acid
CID 171022135
1-[2-(difluoromethoxy)-4-ethyl-6-fluorophenyl]ethanone
CID 171031671
2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid
CID 171021997
2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
CID 134619945
methyl 2-[5-(chloromethyl)-3-(difluoromethoxy)-2-methylphenyl]acetate
CID 171019175
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
CID 171019381
2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 171021492
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839
1-[4-amino-2-(difluoromethoxy)-6-fluorophenyl]ethanone
CID 131295418
4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid
CID 131547586
4-chloro-2-fluoro-6-methoxybenzoic acid
CID 53399475
2-(difluoromethoxy)-4-formyl-6-methylbenzoic acid
CID 171032084

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid?
The IUPAC name of 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid (CID 171021802) is 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid.
What is the SMILES notation for 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid?
The canonical SMILES for 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid is O=C(O)c1c(F)cc(CCl)cc1OC(F)F.
What is the InChIKey of 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid?
The InChIKey is PFXDASLQJVQWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O3/c10-3-4-1-5(11)7(8(14)15)6(2-4)16-9(12)13/h1-2,9H,3H2,(H,14,15).
What are the key properties of 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid?
4-(chloromethyl)-2-(difluoromethoxy)-6-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 4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid is sourced from PubChem (CID 171021802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).