2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid

C8H3F5O2 — CID 150687577

IUPAC2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid
SMILESO=C(O)C(F)(F)c1c(F)ccc(F)c1F
InChIInChI=1S/C8H3F5O2/c9-3-1-2-4(10)6(11)5(3)8(12,13)7(14)15/h1-2H,(H,14,15)
InChIKeyJJEOWZUKROYJPC-UHFFFAOYSA-N
MW226.10 g/mol
LogP2.28
Rot. Bonds2

About 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid

2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid (PubChem CID 150687577) has the molecular formula C8H3F5O2 and a molecular weight of 226.10 g/mol. Its IUPAC name is 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid
PubChem CID150687577
Molecular FormulaC8H3F5O2
Molecular Weight226.10 g/mol
Exact Mass226.01
IUPAC Name2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid
SMILESO=C(O)C(F)(F)c1c(F)ccc(F)c1F
InChIInChI=1S/C8H3F5O2/c9-3-1-2-4(10)6(11)5(3)8(12,13)7(14)15/h1-2H,(H,14,15)
InChIKeyJJEOWZUKROYJPC-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid (CID 150687577) is 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid is O=C(O)C(F)(F)c1c(F)ccc(F)c1F.
What is the InChIKey of 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid?
The InChIKey is JJEOWZUKROYJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O2/c9-3-1-2-4(10)6(11)5(3)8(12,13)7(14)15/h1-2H,(H,14,15).
What are the key properties of 2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid?
2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid has a molecular weight of 226.10 g/mol, XLogP of 2.28, 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-(2,3,6-trifluorophenyl)acetic acid is sourced from PubChem (CID 150687577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).