2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate

C17H25F3O2Si — CID 24879956

IUPAC2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate
SMILESCCCC[C@H](CC(=O)OCC(F)(F)F)[Si](C)(C)c1ccccc1
InChIInChI=1S/C17H25F3O2Si/c1-4-5-9-15(12-16(21)22-13-17(18,19)20)23(2,3)14-10-7-6-8-11-14/h6-8,10-11,15H,4-5,9,12-13H2,1-3H3/t15-/m1/s1
InChIKeyIBGRJXABEYKNHB-OAHLLOKOSA-N
MW346.47 g/mol
LogP4.66
Rot. Bonds8

About 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate

2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate (PubChem CID 24879956) has the molecular formula C17H25F3O2Si and a molecular weight of 346.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate
PubChem CID24879956
Molecular FormulaC17H25F3O2Si
Molecular Weight346.47 g/mol
Exact Mass346.16
IUPAC Name2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate
SMILESCCCC[C@H](CC(=O)OCC(F)(F)F)[Si](C)(C)c1ccccc1
InChIInChI=1S/C17H25F3O2Si/c1-4-5-9-15(12-16(21)22-13-17(18,19)20)23(2,3)14-10-7-6-8-11-14/h6-8,10-11,15H,4-5,9,12-13H2,1-3H3/t15-/m1/s1
InChIKeyIBGRJXABEYKNHB-OAHLLOKOSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.66
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

CID 135000507
CID 135000507
CID 135060954
CID 135060954
CID 164675179
CID 164675179
CID 178251196
CID 178251196
CID 10061371
CID 10061371
CID 12506544
CID 12506544
CID 12736433
CID 12736433
CID 13225432
CID 13225432
CID 101808213
CID 101808213
CID 102412991
CID 102412991
CID 15417800
CID 15417800
CID 10969876
CID 10969876

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate?
The IUPAC name of 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate (CID 24879956) is 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate is CCCC[C@H](CC(=O)OCC(F)(F)F)[Si](C)(C)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate?
The InChIKey is IBGRJXABEYKNHB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25F3O2Si/c1-4-5-9-15(12-16(21)22-13-17(18,19)20)23(2,3)14-10-7-6-8-11-14/h6-8,10-11,15H,4-5,9,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate?
2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate has a molecular weight of 346.47 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3R)-3-[dimethyl(phenyl)silyl]heptanoate is sourced from PubChem (CID 24879956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).