3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one

C19H28F2O2Si — CID 11046447

IUPAC3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one
SMILESCC(C)(C)[Si](C)(C)C1(O)CC(c2ccccc2)CCC(=O)C1(F)F
InChIInChI=1S/C19H28F2O2Si/c1-17(2,3)24(4,5)18(23)13-15(14-9-7-6-8-10-14)11-12-16(22)19(18,20)21/h6-10,15,23H,11-13H2,1-5H3
InChIKeyKGBDKYXWPPUVIC-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.94
Rot. Bonds2

About 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one

3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one (PubChem CID 11046447) has the molecular formula C19H28F2O2Si and a molecular weight of 354.51 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one
PubChem CID11046447
Molecular FormulaC19H28F2O2Si
Molecular Weight354.51 g/mol
Exact Mass354.18
IUPAC Name3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one
SMILESCC(C)(C)[Si](C)(C)C1(O)CC(c2ccccc2)CCC(=O)C1(F)F
InChIInChI=1S/C19H28F2O2Si/c1-17(2,3)24(4,5)18(23)13-15(14-9-7-6-8-10-14)11-12-16(22)19(18,20)21/h6-10,15,23H,11-13H2,1-5H3
InChIKeyKGBDKYXWPPUVIC-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanol;4-phenylcyclohexan-1-one
CID 91076562
2-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-4-phenylcyclohexan-1-one
CID 155397135
5-phenyloxocane-2,8-dione
CID 83888033
(4-phenylcyclohexyl) 2,2-difluoropropanoate
CID 58372434
(2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one
CID 165094755
(1S,3aS,5R,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 10970803
N-tert-butyl-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 63472248
cis-(1S,3S)-1-(2-methylbut-3-en-2-yl)-3-phenylcyclohexan-1-ol
CID 101481137
1-tert-butyl-4-phenylpiperidine-2,6-dione
CID 59551400
(8S)-8-phenylcyclodecane-1,3,6-trione
CID 125480091
(2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one
CID 164806133
trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 98107848

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one (CID 11046447) is 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one is CC(C)(C)[Si](C)(C)C1(O)CC(c2ccccc2)CCC(=O)C1(F)F.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one?
The InChIKey is KGBDKYXWPPUVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O2Si/c1-17(2,3)24(4,5)18(23)13-15(14-9-7-6-8-10-14)11-12-16(22)19(18,20)21/h6-10,15,23H,11-13H2,1-5H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one?
3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one has a molecular weight of 354.51 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]-2,2-difluoro-3-hydroxy-5-phenylcycloheptan-1-one is sourced from PubChem (CID 11046447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).