butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C14H17F3O3 — CID 13395967

IUPACbutan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCC(C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-4-10(2)20-12(18)13(19-3,14(15,16)17)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/t10?,13-/m1/s1
InChIKeyRZPZNKONOGQNTC-JLOHTSLTSA-N
MW290.28 g/mol
LogP3.43
Rot. Bonds5

About butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 13395967) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Namebutan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID13395967
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Namebutan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCC(C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-4-10(2)20-12(18)13(19-3,14(15,16)17)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/t10?,13-/m1/s1
InChIKeyRZPZNKONOGQNTC-JLOHTSLTSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100956115
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 13395967) is butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCC(C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RZPZNKONOGQNTC-JLOHTSLTSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-4-10(2)20-12(18)13(19-3,14(15,16)17)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/t10?,13-/m1/s1.
What are the key properties of butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 290.28 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 13395967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).