2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid

C10H9ClF2O2 — CID 84698117

IUPAC2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
SMILESCC(F)(F)c1ccc(CC(=O)O)c(Cl)c1
InChIInChI=1S/C10H9ClF2O2/c1-10(12,13)7-3-2-6(4-9(14)15)8(11)5-7/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyKRAMMHUPLMOIPN-UHFFFAOYSA-N
MW234.63 g/mol
LogP3.08
Rot. Bonds3

About 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid

2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid (PubChem CID 84698117) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
PubChem CID84698117
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
SMILESCC(F)(F)c1ccc(CC(=O)O)c(Cl)c1
InChIInChI=1S/C10H9ClF2O2/c1-10(12,13)7-3-2-6(4-9(14)15)8(11)5-7/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyKRAMMHUPLMOIPN-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid (CID 84698117) is 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid is CC(F)(F)c1ccc(CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid?
The InChIKey is KRAMMHUPLMOIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c1-10(12,13)7-3-2-6(4-9(14)15)8(11)5-7/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid?
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid has a molecular weight of 234.63 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid is sourced from PubChem (CID 84698117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).