[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate

C16H19F3O5 — CID 90367780

IUPAC[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](OC(=O)Oc1ccccc1C(F)(F)F)C(C)C
InChIInChI=1S/C16H19F3O5/c1-9(2)13(20)23-14(10(3)4)24-15(21)22-12-8-6-5-7-11(12)16(17,18)19/h5-10,14H,1-4H3/t14-/m0/s1
InChIKeyRWMZKYNKTRZACM-AWEZNQCLSA-N
MW348.32 g/mol
LogP4.40
Rot. Bonds5

About [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate

[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate (PubChem CID 90367780) has the molecular formula C16H19F3O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate
PubChem CID90367780
Molecular FormulaC16H19F3O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](OC(=O)Oc1ccccc1C(F)(F)F)C(C)C
InChIInChI=1S/C16H19F3O5/c1-9(2)13(20)23-14(10(3)4)24-15(21)22-12-8-6-5-7-11(12)16(17,18)19/h5-10,14H,1-4H3/t14-/m0/s1
InChIKeyRWMZKYNKTRZACM-AWEZNQCLSA-N
XLogP4.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-chloroethyl [2-(trifluoromethyl)phenyl] carbonate
CID 86731840
but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate
CID 152749455
[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
CID 69130043
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419
1-[2-(trifluoromethyl)phenoxy]ethyl acetate
CID 69255536
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
[2-(trifluoromethyl)phenyl] 2-aminobenzoate
CID 57484622
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 119570702
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119254881
[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid
CID 54454024
2-[4-[2-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 23325091

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate?
The IUPAC name of [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate (CID 90367780) is [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate.
What is the SMILES notation for [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate?
The canonical SMILES for [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate is CC(C)C(=O)O[C@@H](OC(=O)Oc1ccccc1C(F)(F)F)C(C)C.
What is the InChIKey of [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate?
The InChIKey is RWMZKYNKTRZACM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19F3O5/c1-9(2)13(20)23-14(10(3)4)24-15(21)22-12-8-6-5-7-11(12)16(17,18)19/h5-10,14H,1-4H3/t14-/m0/s1.
What are the key properties of [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate?
[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate has a molecular weight of 348.32 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate is sourced from PubChem (CID 90367780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).