2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate

C15H19F3O2 — CID 59426568

IUPAC2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
SMILESCC(CC(C)(C)C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H19F3O2/c1-11(12-7-5-4-6-8-12)9-14(2,3)13(19)20-10-15(16,17)18/h4-8,11H,9-10H2,1-3H3
InChIKeyOTFYRHQELQXAAA-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.31
Rot. Bonds5

About 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate

2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate (PubChem CID 59426568) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
PubChem CID59426568
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
SMILESCC(CC(C)(C)C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H19F3O2/c1-11(12-7-5-4-6-8-12)9-14(2,3)13(19)20-10-15(16,17)18/h4-8,11H,9-10H2,1-3H3
InChIKeyOTFYRHQELQXAAA-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
(4R)-2,2-dimethyl-4-phenylpentan-1-ol
CID 135189920
(2R,4R)-2-methyl-2,4-diphenylpentanoic acid
CID 139765294
2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
CID 95287422
(4S)-2-methyl-4-phenylpentan-2-ol
CID 129361688
[(2R)-2-phenylpropyl] carbamate
CID 175384997
ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate
CID 164668614
2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate
CID 25052880
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate
CID 162404580
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 65173497
[3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438603

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate (CID 59426568) is 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate is CC(CC(C)(C)C(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate?
The InChIKey is OTFYRHQELQXAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-11(12-7-5-4-6-8-12)9-14(2,3)13(19)20-10-15(16,17)18/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate?
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate has a molecular weight of 288.31 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate is sourced from PubChem (CID 59426568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).