2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate

C19H21F3O2Si — CID 135060954

IUPAC2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
SMILESC[Si](C)(c1ccccc1)[C@@H](CC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C19H21F3O2Si/c1-25(2,16-11-7-4-8-12-16)17(15-9-5-3-6-10-15)13-18(23)24-14-19(20,21)22/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1
InChIKeyQNTHGIHFJSQABH-KRWDZBQOSA-N
MW366.46 g/mol
LogP4.42
Rot. Bonds6

About 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate

2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate (PubChem CID 135060954) has the molecular formula C19H21F3O2Si and a molecular weight of 366.46 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
PubChem CID135060954
Molecular FormulaC19H21F3O2Si
Molecular Weight366.46 g/mol
Exact Mass366.13
IUPAC Name2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
SMILESC[Si](C)(c1ccccc1)[C@@H](CC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C19H21F3O2Si/c1-25(2,16-11-7-4-8-12-16)17(15-9-5-3-6-10-15)13-18(23)24-14-19(20,21)22/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1
InChIKeyQNTHGIHFJSQABH-KRWDZBQOSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.42
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

Phenethyl phenylacetate
CID 7601
Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
Cinnamyl-beta-phenylpropionate
CID 5368395
Butyl benzenepropanoate
CID 568855
3-Phenylpropionic acid, 2-phenylethyl ester
CID 520360
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860
Octanoic acid, 3-phenylpropyl ester
CID 109639
3,7-Dimethyloct-6-enyl 3-phenylpropanoate
CID 118720733
2-(3-Phenylpropanoyloxy)ethyl 3-phenylpropanoate
CID 2414471
3-Phenyl-propanoic acid propyl ester
CID 21572620
3-Phenylpropyl phenylacetate
CID 67148
Methyl 2,2-difluoro-3-phenylpropanoate
CID 11830430

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate (CID 135060954) is 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate is C[Si](C)(c1ccccc1)[C@@H](CC(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?
The InChIKey is QNTHGIHFJSQABH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F3O2Si/c1-25(2,16-11-7-4-8-12-16)17(15-9-5-3-6-10-15)13-18(23)24-14-19(20,21)22/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?
2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate has a molecular weight of 366.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3S)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate is sourced from PubChem (CID 135060954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).