3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid

C12H19FO4 — CID 67074500

IUPAC3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OC2CCCCO2)C(F)C1
InChIInChI=1S/C12H19FO4/c13-9-7-8(12(14)15)4-5-10(9)17-11-3-1-2-6-16-11/h8-11H,1-7H2,(H,14,15)
InChIKeyOUNJHTLVTDLVEO-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.12
Rot. Bonds3

About 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid

3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid (PubChem CID 67074500) has the molecular formula C12H19FO4 and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid
PubChem CID67074500
Molecular FormulaC12H19FO4
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OC2CCCCO2)C(F)C1
InChIInChI=1S/C12H19FO4/c13-9-7-8(12(14)15)4-5-10(9)17-11-3-1-2-6-16-11/h8-11H,1-7H2,(H,14,15)
InChIKeyOUNJHTLVTDLVEO-UHFFFAOYSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid (CID 67074500) is 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OC2CCCCO2)C(F)C1.
What is the InChIKey of 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid?
The InChIKey is OUNJHTLVTDLVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO4/c13-9-7-8(12(14)15)4-5-10(9)17-11-3-1-2-6-16-11/h8-11H,1-7H2,(H,14,15).
What are the key properties of 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid?
3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid has a molecular weight of 246.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67074500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).