butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C8H13F3O3 — CID 11117391

IUPACbutyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCCCOC(=O)[C@](C)(O)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-4-5-14-6(12)7(2,13)8(9,10)11/h13H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyFWPDFCSSQIUIGD-ZETCQYMHSA-N
MW214.18 g/mol
LogP1.64
Rot. Bonds4

About butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 11117391) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebutyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID11117391
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Namebutyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCCCOC(=O)[C@](C)(O)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-4-5-14-6(12)7(2,13)8(9,10)11/h13H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyFWPDFCSSQIUIGD-ZETCQYMHSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762079
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
butyl 2-iodo-2-methylpropanoate
CID 87865989
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
butyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 151232274
dihexyl 2,2-difluoropropanedioate
CID 154336764
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 11117391) is butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CCCCOC(=O)[C@](C)(O)C(F)(F)F.
What is the InChIKey of butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is FWPDFCSSQIUIGD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-3-4-5-14-6(12)7(2,13)8(9,10)11/h13H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 214.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 11117391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).