ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate

C15H19F3O3 — CID 11208910

IUPACethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate
SMILESCCOC(=O)C(O)(CCc1ccccc1)C(C)C(F)(F)F
InChIInChI=1S/C15H19F3O3/c1-3-21-13(19)14(20,11(2)15(16,17)18)10-9-12-7-5-4-6-8-12/h4-8,11,20H,3,9-10H2,1-2H3
InChIKeyIXRMTWNKBMBOQI-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.11
Rot. Bonds6

About ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate

ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate (PubChem CID 11208910) has the molecular formula C15H19F3O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate
PubChem CID11208910
Molecular FormulaC15H19F3O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Nameethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate
SMILESCCOC(=O)C(O)(CCc1ccccc1)C(C)C(F)(F)F
InChIInChI=1S/C15H19F3O3/c1-3-21-13(19)14(20,11(2)15(16,17)18)10-9-12-7-5-4-6-8-12/h4-8,11,20H,3,9-10H2,1-2H3
InChIKeyIXRMTWNKBMBOQI-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl phenyllactate, (+-)-
CID 6429708
Ethyl (R)-2-hydroxy-4-phenylbutyrate
CID 2733848
Glycidic acid, 2-(3-(alpha,alpha,alpha-trifluoro-m-tolyl)propyl)-, ethyl ester
CID 54215
Glycidic acid, 2-(3-(p-fluorophenyl)propyl)-, ethyl ester
CID 54222
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propanoic acid
CID 3129813
5-Phenylpentyl 2-hydroxybutanoate
CID 71450083
5-phenylpentyl (2S)-2-hydroxybutanoate
CID 71450084
Methyl 2-hydroxy-4-(4-isopropylphenyl)-4-oxo-2-(trifluoromethyl)butanoate
CID 3763811
Ethyl 2-hydroxy-4-phenylbutyrate, (2S)-
CID 10987483
2-Hydroxy-5-phenylpentanoic acid
CID 18008536
2-Hydroxy-3-phenylbutanoic acid
CID 22949998
3-(2-Ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
CID 2880282

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate (CID 11208910) is ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate is CCOC(=O)C(O)(CCc1ccccc1)C(C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate?
The InChIKey is IXRMTWNKBMBOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3/c1-3-21-13(19)14(20,11(2)15(16,17)18)10-9-12-7-5-4-6-8-12/h4-8,11,20H,3,9-10H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate?
ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate has a molecular weight of 304.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate is sourced from PubChem (CID 11208910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).