2-(2,3,5,6-tetrafluorophenyl)propanoic acid

C9H6F4O2 — CID 117317414

IUPAC2-(2,3,5,6-tetrafluorophenyl)propanoic acid
SMILESCC(C(=O)O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H6F4O2/c1-3(9(14)15)6-7(12)4(10)2-5(11)8(6)13/h2-3H,1H3,(H,14,15)
InChIKeyMBMTXUJNPGQUCF-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.43
Rot. Bonds2

About 2-(2,3,5,6-tetrafluorophenyl)propanoic acid

2-(2,3,5,6-tetrafluorophenyl)propanoic acid (PubChem CID 117317414) has the molecular formula C9H6F4O2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrafluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3,5,6-tetrafluorophenyl)propanoic acid
PubChem CID117317414
Molecular FormulaC9H6F4O2
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Name2-(2,3,5,6-tetrafluorophenyl)propanoic acid
SMILESCC(C(=O)O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H6F4O2/c1-3(9(14)15)6-7(12)4(10)2-5(11)8(6)13/h2-3H,1H3,(H,14,15)
InChIKeyMBMTXUJNPGQUCF-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.43
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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Related Compounds

2-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 130512139
2-(2,3,5,6-tetrafluorophenyl)butanoic acid
CID 130134734
2-(2-fluoro-4,6-dimethylphenyl)propanoic acid
CID 84773931
2-(2,6-difluoro-3-methylsulfanylphenyl)propanoic acid
CID 117336107
2-(5-bromo-2,3-difluorophenyl)propanoic acid
CID 84807513
2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117328561
2-(6-fluoro-2,3-dihydroxyphenyl)propanoic acid
CID 117289034
2-(2-fluoro-4-hydroxy-6-methoxyphenyl)propanoic acid
CID 84783347
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352
2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid
CID 138535596
methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 130143027

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrafluorophenyl)propanoic acid?
The IUPAC name of 2-(2,3,5,6-tetrafluorophenyl)propanoic acid (CID 117317414) is 2-(2,3,5,6-tetrafluorophenyl)propanoic acid.
What is the SMILES notation for 2-(2,3,5,6-tetrafluorophenyl)propanoic acid?
The canonical SMILES for 2-(2,3,5,6-tetrafluorophenyl)propanoic acid is CC(C(=O)O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-(2,3,5,6-tetrafluorophenyl)propanoic acid?
The InChIKey is MBMTXUJNPGQUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2/c1-3(9(14)15)6-7(12)4(10)2-5(11)8(6)13/h2-3H,1H3,(H,14,15).
What are the key properties of 2-(2,3,5,6-tetrafluorophenyl)propanoic acid?
2-(2,3,5,6-tetrafluorophenyl)propanoic acid has a molecular weight of 222.14 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetrafluorophenyl)propanoic acid is sourced from PubChem (CID 117317414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).