1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one

C13H22F2O2 — CID 118500740

IUPAC1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one
SMILESCC(=O)C(F)(F)C1(O)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C13H22F2O2/c1-9(16)13(14,15)12(17)7-10(2,3)6-11(4,5)8-12/h17H,6-8H2,1-5H3
InChIKeyBSVVLQXRQIHTSE-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.18
Rot. Bonds2

About 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one

1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one (PubChem CID 118500740) has the molecular formula C13H22F2O2 and a molecular weight of 248.31 g/mol. Its IUPAC name is 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one
PubChem CID118500740
Molecular FormulaC13H22F2O2
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Name1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one
SMILESCC(=O)C(F)(F)C1(O)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C13H22F2O2/c1-9(16)13(14,15)12(17)7-10(2,3)6-11(4,5)8-12/h17H,6-8H2,1-5H3
InChIKeyBSVVLQXRQIHTSE-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)acetaldehyde
CID 88931578
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
1-hydroxy-3,3-dimethylcyclobutane-1-carboxamide
CID 127007168
3,3,5,5-tetramethyl-1-(trifluoromethyl)cyclohexan-1-amine
CID 103961327
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118219117
7,7,9,9-tetramethyl-1-oxaspiro[4.5]decan-4-one
CID 165459405
2,2-difluoro-2-(1-hydroxycyclopentyl)acetic acid
CID 45098570
methyl 2,2-difluoro-2-(1-hydroxycyclopentyl)acetate
CID 131065671
ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 115999245
1-ethyl-3,3,5,5-tetramethylcyclohexan-1-ol
CID 66847688
acetic acid;2,2-dichloro-1-methylcyclopropan-1-ol
CID 71377534
ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate
CID 106664078

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one?
The IUPAC name of 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one (CID 118500740) is 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one.
What is the SMILES notation for 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one?
The canonical SMILES for 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one is CC(=O)C(F)(F)C1(O)CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one?
The InChIKey is BSVVLQXRQIHTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O2/c1-9(16)13(14,15)12(17)7-10(2,3)6-11(4,5)8-12/h17H,6-8H2,1-5H3.
What are the key properties of 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one?
1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one has a molecular weight of 248.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)propan-2-one is sourced from PubChem (CID 118500740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).