3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid

C16H12F4O2 — CID 110447449

IUPAC3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(F)c(-c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C16H12F4O2/c1-8(6-14(21)22)9-2-4-12(17)11(7-9)10-3-5-13(18)16(20)15(10)19/h2-5,7-8H,6H2,1H3,(H,21,22)
InChIKeySJERNLSIBBEFEG-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.49
Rot. Bonds4

About 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid

3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid (PubChem CID 110447449) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid
PubChem CID110447449
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Name3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(F)c(-c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C16H12F4O2/c1-8(6-14(21)22)9-2-4-12(17)11(7-9)10-3-5-13(18)16(20)15(10)19/h2-5,7-8H,6H2,1H3,(H,21,22)
InChIKeySJERNLSIBBEFEG-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-fluoro-3-(4-hydroxyphenyl)phenyl]butanoic acid
CID 82543299
3-[4-fluoro-3-(2-methoxyphenyl)phenyl]butanoic acid
CID 82543204
3-[4-chloro-3-(2-fluorophenyl)phenyl]butanoic acid
CID 82543264
3-[3-(2-fluorophenyl)-4-methoxyphenyl]butanoic acid
CID 82543265
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(2,3-difluoro-6-hydroxyphenyl)butanoic acid
CID 83886950
3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid
CID 83389210
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-(2-chloro-3,4-difluorophenyl)butanoic acid
CID 84698120
3-(3-chlorophenyl)butanoic acid
CID 71683749

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid?
The IUPAC name of 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid (CID 110447449) is 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid?
The canonical SMILES for 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(F)c(-c2ccc(F)c(F)c2F)c1.
What is the InChIKey of 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid?
The InChIKey is SJERNLSIBBEFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2/c1-8(6-14(21)22)9-2-4-12(17)11(7-9)10-3-5-13(18)16(20)15(10)19/h2-5,7-8H,6H2,1H3,(H,21,22).
What are the key properties of 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid?
3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid has a molecular weight of 312.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 110447449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).