2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid

C9H6ClF3O2 — CID 127019570

IUPAC2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid
SMILESCc1c(Cl)ccc(C(F)(F)C(=O)O)c1F
InChIInChI=1S/C9H6ClF3O2/c1-4-6(10)3-2-5(7(4)11)9(12,13)8(14)15/h2-3H,1H3,(H,14,15)
InChIKeyLPWZTFPZYXXNRL-UHFFFAOYSA-N
MW238.59 g/mol
LogP2.96
Rot. Bonds2

About 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid

2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid (PubChem CID 127019570) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid
PubChem CID127019570
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid
SMILESCc1c(Cl)ccc(C(F)(F)C(=O)O)c1F
InChIInChI=1S/C9H6ClF3O2/c1-4-6(10)3-2-5(7(4)11)9(12,13)8(14)15/h2-3H,1H3,(H,14,15)
InChIKeyLPWZTFPZYXXNRL-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid (CID 127019570) is 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid is Cc1c(Cl)ccc(C(F)(F)C(=O)O)c1F.
What is the InChIKey of 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid?
The InChIKey is LPWZTFPZYXXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c1-4-6(10)3-2-5(7(4)11)9(12,13)8(14)15/h2-3H,1H3,(H,14,15).
What are the key properties of 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid?
2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid has a molecular weight of 238.59 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 127019570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).