1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one

C12H20F2O2 — CID 13172569

IUPAC1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one
SMILESCCCC(O)C(F)(F)C(=O)C1CCCCC1
InChIInChI=1S/C12H20F2O2/c1-2-6-10(15)12(13,14)11(16)9-7-4-3-5-8-9/h9-10,15H,2-8H2,1H3
InChIKeySMYIWRXSLYXTPH-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.93
Rot. Bonds5

About 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one

1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one (PubChem CID 13172569) has the molecular formula C12H20F2O2 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one
PubChem CID13172569
Molecular FormulaC12H20F2O2
Molecular Weight234.29 g/mol
Exact Mass234.14
IUPAC Name1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one
SMILESCCCC(O)C(F)(F)C(=O)C1CCCCC1
InChIInChI=1S/C12H20F2O2/c1-2-6-10(15)12(13,14)11(16)9-7-4-3-5-8-9/h9-10,15H,2-8H2,1H3
InChIKeySMYIWRXSLYXTPH-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one?
The IUPAC name of 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one (CID 13172569) is 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one.
What is the SMILES notation for 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one?
The canonical SMILES for 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one is CCCC(O)C(F)(F)C(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one?
The InChIKey is SMYIWRXSLYXTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O2/c1-2-6-10(15)12(13,14)11(16)9-7-4-3-5-8-9/h9-10,15H,2-8H2,1H3.
What are the key properties of 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one?
1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,2-difluoro-3-hydroxyhexan-1-one is sourced from PubChem (CID 13172569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).