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

C19H21F3O2Sn — CID 25052880

IUPAC2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate
SMILESC[Sn](C)(c1ccccc1)C(CC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3O2.C6H5.2CH3.Sn/c12-11(13,14)8-16-10(15)7-6-9-4-2-1-3-5-9;1-2-4-6-5-3-1;;;/h1-6H,7-8H2;1-5H;2*1H3;
InChIKeyLODIITQPFJQKKI-UHFFFAOYSA-N
MW457.08 g/mol
LogP4.42
Rot. Bonds6

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

2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate (PubChem CID 25052880) has the molecular formula C19H21F3O2Sn and a molecular weight of 457.08 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate
PubChem CID25052880
Molecular FormulaC19H21F3O2Sn
Molecular Weight457.08 g/mol
Exact Mass458.05
IUPAC Name2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate
SMILESC[Sn](C)(c1ccccc1)C(CC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3O2.C6H5.2CH3.Sn/c12-11(13,14)8-16-10(15)7-6-9-4-2-1-3-5-9;1-2-4-6-5-3-1;;;/h1-6H,7-8H2;1-5H;2*1H3;
InChIKeyLODIITQPFJQKKI-UHFFFAOYSA-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 ≤ 500457.08
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid;hydrochloride
CID 66764263
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 65173497
2,2,2-trifluoroethyl 2-(2-aminophenyl)acetate
CID 28689944
2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
CID 60705858
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
2,2,2-trifluoroethyl 2-(benzylideneamino)acetate
CID 102600153
(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol
CID 102473558
methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate
CID 122229851
2,2,2-trifluoroethyl N-[(1R)-1-pyridin-4-ylethyl]carbamate
CID 81410693

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate (CID 25052880) is 2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate is C[Sn](C)(c1ccccc1)C(CC(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate?
The InChIKey is LODIITQPFJQKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3O2.C6H5.2CH3.Sn/c12-11(13,14)8-16-10(15)7-6-9-4-2-1-3-5-9;1-2-4-6-5-3-1;;;/h1-6H,7-8H2;1-5H;2*1H3;.
What are the key properties of 2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate?
2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate has a molecular weight of 457.08 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 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate is sourced from PubChem (CID 25052880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).