4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one

C9H13F3O2 — CID 14412981

IUPAC4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one
SMILESCC(O)(C1CCC(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(14,9(10,11)12)6-2-4-7(13)5-3-6/h6,14H,2-5H2,1H3
InChIKeyLVALBULUSOPEBG-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.06
Rot. Bonds1

About 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one

4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one (PubChem CID 14412981) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one
PubChem CID14412981
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one
SMILESCC(O)(C1CCC(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(14,9(10,11)12)6-2-4-7(13)5-3-6/h6,14H,2-5H2,1H3
InChIKeyLVALBULUSOPEBG-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-Hydroxypropan-2-yl)cyclohexan-1-one
CID 15253533
2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-one
CID 13026293
1-Cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one
CID 11118106
4-[2,2,2-Trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]cyclohexanone
CID 13876332
4-(1,1,1-Trifluoro-2-methoxypropan-2-yl)cyclohexan-1-one
CID 21252668
1-[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
CID 58330626
1-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
CID 58330641
1-[3,4-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
CID 59850716
1-[3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
CID 59850725
3-[2-Ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one
CID 88579292
3-Propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one
CID 89086548
1-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one
CID 89187177

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one?
The IUPAC name of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one (CID 14412981) is 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one is CC(O)(C1CCC(=O)CC1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one?
The InChIKey is LVALBULUSOPEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-8(14,9(10,11)12)6-2-4-7(13)5-3-6/h6,14H,2-5H2,1H3.
What are the key properties of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one?
4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one has a molecular weight of 210.19 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 14412981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).