butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C8H13F3O3 — CID 10198257

IUPACbutan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCC(C)OC(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-4-5(2)14-6(12)7(3,13)8(9,10)11/h5,13H,4H2,1-3H3
InChIKeyLURBVEISHYLUIC-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.64
Rot. Bonds3

About butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 10198257) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebutan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID10198257
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Namebutan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCC(C)OC(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-4-5(2)14-6(12)7(3,13)8(9,10)11/h5,13H,4H2,1-3H3
InChIKeyLURBVEISHYLUIC-UHFFFAOYSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

Ethyl 3,3,3-trifluoro-2-hydroxypropanoate
CID 2758935
methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 7160818
Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 10867048
tert-butyl (2R)-2-hydroxypropanoate
CID 10953655
1,1-Dimethylethyl (2S)-2-hydroxypropanoate
CID 12943846
Methyl 3,3,3-trifluoro-dl-lactate
CID 2760118
Ethyl 2-hydroxy-3,3,3-trifluoro-2-trifluoromethylpropionate
CID 13384220
Tert-butyl 2-hydroxypropanoate
CID 3604460
2-(2,2,2-Trifluoroethoxy)propanoic acid
CID 10511382
Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 13384224
Methyl 3,3-difluoro-2-hydroxypropanoate
CID 80611457
2-[(1,1,1-Trifluoro-2-methylpropan-2-yl)oxy]acetic acid
CID 86635123

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 10198257) is butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CCC(C)OC(=O)C(C)(O)C(F)(F)F.
What is the InChIKey of butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is LURBVEISHYLUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-4-5(2)14-6(12)7(3,13)8(9,10)11/h5,13H,4H2,1-3H3.
What are the key properties of butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 214.18 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 10198257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).