4-(2,4-difluorophenyl)oxane-4-carboxylic acid

C12H12F2O3 — CID 64561177

IUPAC4-(2,4-difluorophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc(F)cc2F)CCOCC1
InChIInChI=1S/C12H12F2O3/c13-8-1-2-9(10(14)7-8)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
InChIKeyVIYHNGKWSFKLEO-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.10
Rot. Bonds2

About 4-(2,4-difluorophenyl)oxane-4-carboxylic acid

4-(2,4-difluorophenyl)oxane-4-carboxylic acid (PubChem CID 64561177) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)oxane-4-carboxylic acid
PubChem CID64561177
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name4-(2,4-difluorophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc(F)cc2F)CCOCC1
InChIInChI=1S/C12H12F2O3/c13-8-1-2-9(10(14)7-8)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
InChIKeyVIYHNGKWSFKLEO-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2,4-difluorophenyl)oxane-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid
CID 63033334
1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544305
2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109753
cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678235
4-(2,4-difluorophenyl)-N-(3-hydroxy-4-pyridinyl)oxane-4-carboxamide
CID 86786273
1-[1-(2,4-difluorophenyl)cyclopropyl]ethanone
CID 83685876
1-(2,4-difluorophenyl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65016879
1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117112349
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
4-(2,4-difluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]oxane-4-carboxamide
CID 146085454
4-[(2,4-difluorophenyl)carbamoyl]oxane-4-carboxylic acid
CID 154865208
(2R)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-2-hydroxy-2-phenylacetamide
CID 97248230

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2,4-difluorophenyl)oxane-4-carboxylic acid (CID 64561177) is 4-(2,4-difluorophenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)oxane-4-carboxylic acid is O=C(O)C1(c2ccc(F)cc2F)CCOCC1.
What is the InChIKey of 4-(2,4-difluorophenyl)oxane-4-carboxylic acid?
The InChIKey is VIYHNGKWSFKLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c13-8-1-2-9(10(14)7-8)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16).
What are the key properties of 4-(2,4-difluorophenyl)oxane-4-carboxylic acid?
4-(2,4-difluorophenyl)oxane-4-carboxylic acid has a molecular weight of 242.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 64561177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).