4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid

C11H9ClF4O2 — CID 103440305

IUPAC4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CCC(Cl)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF4O2/c12-8(2-4-10(17)18)6-1-3-9(13)7(5-6)11(14,15)16/h1,3,5,8H,2,4H2,(H,17,18)
InChIKeyMWGUTLNATLUMNK-UHFFFAOYSA-N
MW284.64 g/mol
LogP3.99
Rot. Bonds4

About 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid

4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 103440305) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID103440305
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Name4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CCC(Cl)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF4O2/c12-8(2-4-10(17)18)6-1-3-9(13)7(5-6)11(14,15)16/h1,3,5,8H,2,4H2,(H,17,18)
InChIKeyMWGUTLNATLUMNK-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Difluorohydrocinnamic acid
CID 2778994
3-(Trifluoromethyl)benzeneacetic acid
CID 67695
(S)-2-Chloro-3-Phenylpropanoic Acid
CID 11830113
4-(p-Fluorophenyl)butyric acid
CID 68524
3,5-Bis(trifluoromethyl)phenylacetic acid
CID 123587
3-(2,5-Difluorophenyl)propanoic acid
CID 581523
3-(3-Trifluoromethylphenyl)propanoic acid
CID 2777683
3,5-Bis(trifluoromethyl)hydrocinnamic acid
CID 1268098
(2R)-chloro-3-phenylpropionic acid
CID 11458104
2,2-Dimethyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 55106721
alpha,beta-Dichlorobenzenepropanoic acid
CID 275848
4-[4-(Trifluoromethyl)phenyl]butanoic acid
CID 14915115

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid (CID 103440305) is 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid is O=C(O)CCC(Cl)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is MWGUTLNATLUMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c12-8(2-4-10(17)18)6-1-3-9(13)7(5-6)11(14,15)16/h1,3,5,8H,2,4H2,(H,17,18).
What are the key properties of 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid?
4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 284.64 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 103440305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).