(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one

C17H31F3O2Si — CID 102253975

IUPAC(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCC(C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C17H31F3O2Si/c1-12(17(18,19)20)14(21)15(13-10-8-7-9-11-13)22-23(5,6)16(2,3)4/h12-13,15H,7-11H2,1-6H3/t12?,15-/m0/s1
InChIKeySVHUYSQYAPSZMO-CVRLYYSRSA-N
MW352.51 g/mol
LogP5.72
Rot. Bonds5

About (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one

(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one (PubChem CID 102253975) has the molecular formula C17H31F3O2Si and a molecular weight of 352.51 g/mol. Its IUPAC name is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one
PubChem CID102253975
Molecular FormulaC17H31F3O2Si
Molecular Weight352.51 g/mol
Exact Mass352.20
IUPAC Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCC(C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C17H31F3O2Si/c1-12(17(18,19)20)14(21)15(13-10-8-7-9-11-13)22-23(5,6)16(2,3)4/h12-13,15H,7-11H2,1-6H3/t12?,15-/m0/s1
InChIKeySVHUYSQYAPSZMO-CVRLYYSRSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,2-Dicyclohexyl-2-trimethylsilyloxyethanone
CID 10590062
(1S)-1-{[tert-Butyl(dimethyl)silyl]oxy}-1-cyclohexylbutan-2-one
CID 13228831
(1R)-1-{[tert-Butyl(dimethyl)silyl]oxy}-1-cyclohexylbutan-2-one
CID 71421165
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4,4-difluorocyclohexyl)propanal
CID 141638095
(1R)-1-[tert-butylsilyloxy(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one
CID 150817053
3-[Tert-butyl(dimethyl)silyl]oxy-3-(4,4-difluorocyclohexyl)propanal
CID 173781458
trans-(2R,3S)-3-ethyl-2-trimethylsilyloxycyclohexan-1-one
CID 11344921
trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one
CID 56641848
2-[Tert-butyl(dimethyl)silyl]oxy-1,2-dicyclohexylethanone
CID 10759483
2-[Tert-butyl(dimethyl)silyl]oxy-1-cyclohexylethanone
CID 11357321
1-Cyclohexyl-1-trimethylsilyloxybutan-2-one
CID 10955751
1-Cyclohexyl-2-triethylsilyloxyethanone
CID 11076081

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one?
The IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one (CID 102253975) is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one.
What is the SMILES notation for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one?
The canonical SMILES for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one is CC(C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1)C(F)(F)F.
What is the InChIKey of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one?
The InChIKey is SVHUYSQYAPSZMO-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H31F3O2Si/c1-12(17(18,19)20)14(21)15(13-10-8-7-9-11-13)22-23(5,6)16(2,3)4/h12-13,15H,7-11H2,1-6H3/t12?,15-/m0/s1.
What are the key properties of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one?
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one has a molecular weight of 352.51 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one is sourced from PubChem (CID 102253975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).