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

C9H5F5O2 — CID 162738111

IUPAC3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid
SMILESO=C(O)CC(F)(F)c1c(F)ccc(F)c1F
InChIInChI=1S/C9H5F5O2/c10-4-1-2-5(11)8(12)7(4)9(13,14)3-6(15)16/h1-2H,3H2,(H,15,16)
InChIKeyPOWBJFICRHOLII-UHFFFAOYSA-N
MW240.13 g/mol
LogP2.67
Rot. Bonds3

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

3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid (PubChem CID 162738111) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid
PubChem CID162738111
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid
SMILESO=C(O)CC(F)(F)c1c(F)ccc(F)c1F
InChIInChI=1S/C9H5F5O2/c10-4-1-2-5(11)8(12)7(4)9(13,14)3-6(15)16/h1-2H,3H2,(H,15,16)
InChIKeyPOWBJFICRHOLII-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 52.67
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 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid (CID 162738111) is 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid is O=C(O)CC(F)(F)c1c(F)ccc(F)c1F.
What is the InChIKey of 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid?
The InChIKey is POWBJFICRHOLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c10-4-1-2-5(11)8(12)7(4)9(13,14)3-6(15)16/h1-2H,3H2,(H,15,16).
What are the key properties of 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid?
3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid has a molecular weight of 240.13 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid is sourced from PubChem (CID 162738111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).