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

C10H8F4O2 — CID 130134734

IUPAC2-(2,3,5,6-tetrafluorophenyl)butanoic acid
SMILESCCC(C(=O)O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H8F4O2/c1-2-4(10(15)16)7-8(13)5(11)3-6(12)9(7)14/h3-4H,2H2,1H3,(H,15,16)
InChIKeyFDYIFKSILWRNEQ-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.82
Rot. Bonds3

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

2-(2,3,5,6-tetrafluorophenyl)butanoic acid (PubChem CID 130134734) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrafluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(2,3,5,6-tetrafluorophenyl)butanoic acid
PubChem CID130134734
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Name2-(2,3,5,6-tetrafluorophenyl)butanoic acid
SMILESCCC(C(=O)O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H8F4O2/c1-2-4(10(15)16)7-8(13)5(11)3-6(12)9(7)14/h3-4H,2H2,1H3,(H,15,16)
InChIKeyFDYIFKSILWRNEQ-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.82
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-(2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117317414
2-(4,6-difluoro-1-benzofuran-5-yl)butanoic acid
CID 84800371
2-(3-bromo-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84811131
2-(2-bromo-4,5-difluorophenyl)butanoic acid
CID 130134766
2-(4-bromo-2,5-difluorophenyl)butanoic acid
CID 84811511
2-(4,5-difluoro-2-methoxyphenyl)butanoic acid
CID 84793557
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid
CID 84789733
2-(4-bromo-3-fluoro-5-hydroxyphenyl)butanoic acid
CID 84811137
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175850702

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrafluorophenyl)butanoic acid?
The IUPAC name of 2-(2,3,5,6-tetrafluorophenyl)butanoic acid (CID 130134734) is 2-(2,3,5,6-tetrafluorophenyl)butanoic acid.
What is the SMILES notation for 2-(2,3,5,6-tetrafluorophenyl)butanoic acid?
The canonical SMILES for 2-(2,3,5,6-tetrafluorophenyl)butanoic acid is CCC(C(=O)O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-(2,3,5,6-tetrafluorophenyl)butanoic acid?
The InChIKey is FDYIFKSILWRNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c1-2-4(10(15)16)7-8(13)5(11)3-6(12)9(7)14/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of 2-(2,3,5,6-tetrafluorophenyl)butanoic acid?
2-(2,3,5,6-tetrafluorophenyl)butanoic acid has a molecular weight of 236.16 g/mol, XLogP of 2.82, 3 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)butanoic acid is sourced from PubChem (CID 130134734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).