propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate

C16H19F3O3 — CID 102398398

IUPACpropan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCC[C@@](C(C)=O)(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3O3/c1-5-15(11(4)20,14(21)22-10(2)3)12-6-8-13(9-7-12)16(17,18)19/h6-10H,5H2,1-4H3/t15-/m0/s1
InChIKeySIPRRFHPIGLFPE-HNNXBMFYSA-N
MW316.32 g/mol
LogP3.89
Rot. Bonds5

About propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate

propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 102398398) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID102398398
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Namepropan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCC[C@@](C(C)=O)(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3O3/c1-5-15(11(4)20,14(21)22-10(2)3)12-6-8-13(9-7-12)16(17,18)19/h6-10H,5H2,1-4H3/t15-/m0/s1
InChIKeySIPRRFHPIGLFPE-HNNXBMFYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl p-tert-butylphenylacetate
CID 605629
4-Biphenylylacetic acid ethyl ester
CID 26436
Diethyl phenylmalonate
CID 66514
Fluenetil
CID 20288
Ethyl acetylphenylacetate
CID 95389
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
Propyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9837805
Butyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9899945
Diethyl ethylphenylmalonate
CID 66450
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
Benzeneacetic acid, alpha,alpha-dimethyl-, ethyl ester
CID 232036

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate (CID 102398398) is propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate is CC[C@@](C(C)=O)(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is SIPRRFHPIGLFPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-5-15(11(4)20,14(21)22-10(2)3)12-6-8-13(9-7-12)16(17,18)19/h6-10H,5H2,1-4H3/t15-/m0/s1.
What are the key properties of propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate?
propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 316.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 102398398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).