4-(1,1-difluoroethyl)oxane-4-carboxylic acid

C8H12F2O3 — CID 84773053

IUPAC4-(1,1-difluoroethyl)oxane-4-carboxylic acid
SMILESCC(F)(F)C1(C(=O)O)CCOCC1
InChIInChI=1S/C8H12F2O3/c1-7(9,10)8(6(11)12)2-4-13-5-3-8/h2-5H2,1H3,(H,11,12)
InChIKeyQPIWAKWSAQKDGU-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.52
Rot. Bonds2

About 4-(1,1-difluoroethyl)oxane-4-carboxylic acid

4-(1,1-difluoroethyl)oxane-4-carboxylic acid (PubChem CID 84773053) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)oxane-4-carboxylic acid
PubChem CID84773053
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name4-(1,1-difluoroethyl)oxane-4-carboxylic acid
SMILESCC(F)(F)C1(C(=O)O)CCOCC1
InChIInChI=1S/C8H12F2O3/c1-7(9,10)8(6(11)12)2-4-13-5-3-8/h2-5H2,1H3,(H,11,12)
InChIKeyQPIWAKWSAQKDGU-UHFFFAOYSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,1-difluoroethyl)cyclopentane-1-carboxylic acid
CID 84767538
4-(1,1-difluoroethyl)piperidine-4-carboxylic acid
CID 84772593
1-(2-fluoropropan-2-yl)cyclobutane-1-carboxylic acid
CID 83815694
ethane;N-ethyl-4-(trifluoromethyl)oxane-4-carboxamide
CID 164556022
2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 65133807
1-tert-butylcyclopropane-1-carboxylic acid
CID 55301234
14-tert-butyl-1,4,7,10,13-pentaoxacyclohexadecane-14-carboxylic acid
CID 23297351
4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
CID 115291564
1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid
CID 19822377
4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid
CID 115029610
4-(fluoromethyl)oxane-4-carboxylic acid
CID 83815747
4-(4,4-dimethylpentyl)oxane-4-carboxylic acid
CID 58052435

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(1,1-difluoroethyl)oxane-4-carboxylic acid (CID 84773053) is 4-(1,1-difluoroethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(1,1-difluoroethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(1,1-difluoroethyl)oxane-4-carboxylic acid is CC(F)(F)C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(1,1-difluoroethyl)oxane-4-carboxylic acid?
The InChIKey is QPIWAKWSAQKDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-7(9,10)8(6(11)12)2-4-13-5-3-8/h2-5H2,1H3,(H,11,12).
What are the key properties of 4-(1,1-difluoroethyl)oxane-4-carboxylic acid?
4-(1,1-difluoroethyl)oxane-4-carboxylic acid has a molecular weight of 194.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 84773053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).