2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate

C14H17F3O3 — CID 170096210

IUPAC2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCC(C)COC(=O)C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-10(2)8-20-13(18)12(14(15,16)17)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyHZQZHCKOLSHKPZ-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.33
Rot. Bonds6

About 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate

2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate (PubChem CID 170096210) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate.

Molecular Properties

Compound Name2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate
PubChem CID170096210
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCC(C)COC(=O)C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-10(2)8-20-13(18)12(14(15,16)17)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyHZQZHCKOLSHKPZ-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 87366741
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382
methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
(3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid
CID 125426933
phenyl 2-phenylmethoxypropanoate
CID 15731819
(3R)-5-methyl-3-phenylmethoxyhexan-2-one
CID 11042263
[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
CID 131871221
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
2-methylpropyl 2-benzylbutanoate
CID 163514703
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate?
The IUPAC name of 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate (CID 170096210) is 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate.
What is the SMILES notation for 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate?
The canonical SMILES for 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate is CC(C)COC(=O)C(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate?
The InChIKey is HZQZHCKOLSHKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-10(2)8-20-13(18)12(14(15,16)17)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate?
2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate has a molecular weight of 290.28 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate is sourced from PubChem (CID 170096210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).