3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one

C9H12F2O2 — CID 135068101

IUPAC3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C(F)(F)C1CCCC(=O)C1
InChIInChI=1S/C9H12F2O2/c1-6(12)9(10,11)7-3-2-4-8(13)5-7/h7H,2-5H2,1H3
InChIKeySIILBTLWKDBAKM-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.97
Rot. Bonds2

About 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one

3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one (PubChem CID 135068101) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one
PubChem CID135068101
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C(F)(F)C1CCCC(=O)C1
InChIInChI=1S/C9H12F2O2/c1-6(12)9(10,11)7-3-2-4-8(13)5-7/h7H,2-5H2,1H3
InChIKeySIILBTLWKDBAKM-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Acetyl-1,3-cyclohexanedione
CID 138104
2-(Trifluoroacetyl)cyclohexanone
CID 238413
2-(Trifluoromethyl)cyclohexanone
CID 2777488
2-Propanoylcyclohexane-1,3-dione
CID 10920903
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclohexan-1-one
CID 238426
2-(Heptafluoropropyl)cyclohexan-1-one
CID 13431587
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoyl)cyclohexan-1-one
CID 11123131
1-Cyclohexyl-2,2-difluoroethan-1-one
CID 23235830
1-Cyclohexyl-2,2,2-trifluoro-ethanone
CID 238415
5-(Trifluoromethyl)cyclohexane-1,3-dione
CID 59226574
1,3-Cyclohexanedione, 2-(2-methyl-1-oxopropyl)-
CID 13483315
Cyclohexyltrifluoroacetone
CID 11816384

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one?
The IUPAC name of 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one (CID 135068101) is 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one is CC(=O)C(F)(F)C1CCCC(=O)C1.
What is the InChIKey of 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one?
The InChIKey is SIILBTLWKDBAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O2/c1-6(12)9(10,11)7-3-2-4-8(13)5-7/h7H,2-5H2,1H3.
What are the key properties of 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one?
3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one has a molecular weight of 190.19 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 135068101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).