1,4-difluorocyclohexane-1-carboxylic acid

C7H10F2O2 — CID 141145734

IUPAC1,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(F)CCC(F)CC1
InChIInChI=1S/C7H10F2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyAGGNZSPSIIRGHQ-UHFFFAOYSA-N
MW164.15 g/mol
LogP1.69
Rot. Bonds1

About 1,4-difluorocyclohexane-1-carboxylic acid

1,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 141145734) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is 1,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,4-difluorocyclohexane-1-carboxylic acid
PubChem CID141145734
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name1,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(F)CCC(F)CC1
InChIInChI=1S/C7H10F2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyAGGNZSPSIIRGHQ-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1,4-difluorocyclohexane-1-carboxylic acid (CID 141145734) is 1,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1,4-difluorocyclohexane-1-carboxylic acid is O=C(O)C1(F)CCC(F)CC1.
What is the InChIKey of 1,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is AGGNZSPSIIRGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h5H,1-4H2,(H,10,11).
What are the key properties of 1,4-difluorocyclohexane-1-carboxylic acid?
1,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 164.15 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 141145734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).