[(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate

C15H17F3O4 — CID 46854298

IUPAC[(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate
SMILESCC(=O)OC[C@H](C)[C@@H](OC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4/c1-9(8-21-10(2)19)14(22-11(3)20)12-4-6-13(7-5-12)15(16,17)18/h4-7,9,14H,8H2,1-3H3/t9-,14+/m0/s1
InChIKeyAQOPFQSUGRVMLY-LKFCYVNXSA-N
MW318.29 g/mol
LogP3.51
Rot. Bonds5

About [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate

[(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate (PubChem CID 46854298) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate
PubChem CID46854298
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name[(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate
SMILESCC(=O)OC[C@H](C)[C@@H](OC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4/c1-9(8-21-10(2)19)14(22-11(3)20)12-4-6-13(7-5-12)15(16,17)18/h4-7,9,14H,8H2,1-3H3/t9-,14+/m0/s1
InChIKeyAQOPFQSUGRVMLY-LKFCYVNXSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 11174169
[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 121463731
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
CID 155684940
CID 155684940
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate
CID 87975646

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate?
The IUPAC name of [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate (CID 46854298) is [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate.
What is the SMILES notation for [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate?
The canonical SMILES for [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate is CC(=O)OC[C@H](C)[C@@H](OC(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate?
The InChIKey is AQOPFQSUGRVMLY-LKFCYVNXSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-9(8-21-10(2)19)14(22-11(3)20)12-4-6-13(7-5-12)15(16,17)18/h4-7,9,14H,8H2,1-3H3/t9-,14+/m0/s1.
What are the key properties of [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate?
[(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate has a molecular weight of 318.29 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate is sourced from PubChem (CID 46854298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).