2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid

C9H4F6O2 — CID 155970242

IUPAC2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(F)(F)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O2/c10-6-2-4(8(11,12)7(16)17)1-5(3-6)9(13,14)15/h1-3H,(H,16,17)
InChIKeyRBAPACVKUFJQEI-UHFFFAOYSA-N
MW258.12 g/mol
LogP3.02
Rot. Bonds2

About 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid

2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 155970242) has the molecular formula C9H4F6O2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID155970242
Molecular FormulaC9H4F6O2
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(F)(F)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O2/c10-6-2-4(8(11,12)7(16)17)1-5(3-6)9(13,14)15/h1-3H,(H,16,17)
InChIKeyRBAPACVKUFJQEI-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid (CID 155970242) is 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(F)(F)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is RBAPACVKUFJQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O2/c10-6-2-4(8(11,12)7(16)17)1-5(3-6)9(13,14)15/h1-3H,(H,16,17).
What are the key properties of 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid?
2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 258.12 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 155970242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).