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-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 114198198
2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 107289983
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
4-(3-bromophenyl)-4-chlorobutanoic acid
CID 103440218
(1R)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 131481827
4-[chloro-(4-fluoro-3-methylphenyl)methyl]-1-fluoro-2-(trifluoromethyl)benzene
CID 79721901
4-chloro-4-(4-propoxyphenyl)butanoic acid
CID 103440270
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
2-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 104513169
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523

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).