2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid

C12H14ClFO3 — CID 70470398

IUPAC2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid
SMILESCC(Cl)(CCOCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14ClFO3/c1-12(13,11(15)16)6-7-17-8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyIYXXAOIROVZUAY-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.81
Rot. Bonds6

About 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid

2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid (PubChem CID 70470398) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid
PubChem CID70470398
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid
SMILESCC(Cl)(CCOCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14ClFO3/c1-12(13,11(15)16)6-7-17-8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyIYXXAOIROVZUAY-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid?
The IUPAC name of 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid (CID 70470398) is 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid is CC(Cl)(CCOCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid?
The InChIKey is IYXXAOIROVZUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-12(13,11(15)16)6-7-17-8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid?
2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid has a molecular weight of 260.69 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-fluorophenyl)methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 70470398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).