4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid

C13H13ClF4O2 — CID 145156762

IUPAC4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid
SMILESCC(Cl)CC(C)(C(=O)O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H13ClF4O2/c1-7(14)6-12(2,11(19)20)9-4-3-8(5-10(9)15)13(16,17)18/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyKTZCXJADLUMOLW-UHFFFAOYSA-N
MW312.69 g/mol
LogP4.20
Rot. Bonds4

About 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid

4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid (PubChem CID 145156762) has the molecular formula C13H13ClF4O2 and a molecular weight of 312.69 g/mol. Its IUPAC name is 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid
PubChem CID145156762
Molecular FormulaC13H13ClF4O2
Molecular Weight312.69 g/mol
Exact Mass312.05
IUPAC Name4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid
SMILESCC(Cl)CC(C)(C(=O)O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H13ClF4O2/c1-7(14)6-12(2,11(19)20)9-4-3-8(5-10(9)15)13(16,17)18/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyKTZCXJADLUMOLW-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 54.20
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

4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene
CID 107290343
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol
CID 123422475
2-(4-ethoxy-3-fluorophenyl)-2,4-dimethylpentanoic acid
CID 112519778
2-(4-amino-2-fluorophenyl)-2-methylbutanoic acid
CID 117047700
2-(2,4-difluorophenyl)-2-methylpentanedioic acid
CID 117050132
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 134818936
1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146009239
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid?
The IUPAC name of 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid (CID 145156762) is 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid.
What is the SMILES notation for 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid?
The canonical SMILES for 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid is CC(Cl)CC(C)(C(=O)O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid?
The InChIKey is KTZCXJADLUMOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF4O2/c1-7(14)6-12(2,11(19)20)9-4-3-8(5-10(9)15)13(16,17)18/h3-5,7H,6H2,1-2H3,(H,19,20).
What are the key properties of 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid?
4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid has a molecular weight of 312.69 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 145156762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).