4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid

C12H12ClFO3 — CID 63033334

IUPAC4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C12H12ClFO3/c13-10-7-8(14)1-2-9(10)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
InChIKeySNEYKKYILLQDQT-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.61
Rot. Bonds2

About 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid

4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid (PubChem CID 63033334) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid
PubChem CID63033334
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C12H12ClFO3/c13-10-7-8(14)1-2-9(10)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
InChIKeySNEYKKYILLQDQT-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)oxane-4-carboxylic acid
CID 64561177
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
4-(3,4-dichlorophenyl)oxane-4-carboxylic acid
CID 43164279
N-(2-chloro-4-fluorophenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582532
1-(3-chloro-2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117337097
1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117112349
1-(3-chloro-5-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 117329375
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
4-(2,5-dimethylphenyl)oxane-4-carboxylic acid
CID 82620301
1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544305
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
[1-(2-chloro-4-fluorophenyl)cyclobutyl]methanol
CID 131026964

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid (CID 63033334) is 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid is O=C(O)C1(c2ccc(F)cc2Cl)CCOCC1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid?
The InChIKey is SNEYKKYILLQDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c13-10-7-8(14)1-2-9(10)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-chloro-4-fluorophenyl)oxane-4-carboxylic acid?
4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid has a molecular weight of 258.68 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 63033334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).