4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one

C13H18F4O3 — CID 175447818

IUPAC4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one
SMILESO=C(O)C1CCC(F)(F)CC1.O=C1CCC(F)C(F)C1
InChIInChI=1S/C7H10F2O2.C6H8F2O/c8-7(9)3-1-5(2-4-7)6(10)11;7-5-2-1-4(9)3-6(5)8/h5H,1-4H2,(H,10,11);5-6H,1-3H2
InChIKeySOYWIEGEAQOONO-UHFFFAOYSA-N
MW298.28 g/mol
LogP3.31
Rot. Bonds1

About 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one

4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one (PubChem CID 175447818) has the molecular formula C13H18F4O3 and a molecular weight of 298.28 g/mol. Its IUPAC name is 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one.

Molecular Properties

Compound Name4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one
PubChem CID175447818
Molecular FormulaC13H18F4O3
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Name4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one
SMILESO=C(O)C1CCC(F)(F)CC1.O=C1CCC(F)C(F)C1
InChIInChI=1S/C7H10F2O2.C6H8F2O/c8-7(9)3-1-5(2-4-7)6(10)11;7-5-2-1-4(9)3-6(5)8/h5H,1-4H2,(H,10,11);5-6H,1-3H2
InChIKeySOYWIEGEAQOONO-UHFFFAOYSA-N
XLogP3.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one?
The IUPAC name of 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one (CID 175447818) is 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one.
What is the SMILES notation for 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one?
The canonical SMILES for 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one is O=C(O)C1CCC(F)(F)CC1.O=C1CCC(F)C(F)C1.
What is the InChIKey of 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one?
The InChIKey is SOYWIEGEAQOONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2.C6H8F2O/c8-7(9)3-1-5(2-4-7)6(10)11;7-5-2-1-4(9)3-6(5)8/h5H,1-4H2,(H,10,11);5-6H,1-3H2.
What are the key properties of 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one?
4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one has a molecular weight of 298.28 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one is sourced from PubChem (CID 175447818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).