methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate

C13H15F3O4 — CID 54424942

IUPACmethyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1c(OCC(F)(F)F)cccc1OC(C)C
InChIInChI=1S/C13H15F3O4/c1-8(2)20-10-6-4-5-9(11(10)12(17)18-3)19-7-13(14,15)16/h4-6,8H,7H2,1-3H3
InChIKeyWDKVVURHJQTHGQ-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.20
Rot. Bonds5

About methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate

methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 54424942) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate
PubChem CID54424942
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Namemethyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1c(OCC(F)(F)F)cccc1OC(C)C
InChIInChI=1S/C13H15F3O4/c1-8(2)20-10-6-4-5-9(11(10)12(17)18-3)19-7-13(14,15)16/h4-6,8H,7H2,1-3H3
InChIKeyWDKVVURHJQTHGQ-UHFFFAOYSA-N
XLogP3.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)aniline
CID 113393427
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056
methyl 2-[2-(2,2,2-trifluoroethoxy)anilino]propanoate
CID 66174109
2-methoxy-N-[2-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 112685720
3-propan-2-yloxy-2-(2,2,2-trifluoroethoxy)pyridine
CID 164741273
methyl 2-amino-6-(2-oxo-2-propan-2-yloxyethoxy)benzoate
CID 107341945
2-fluoro-1-propan-2-yl-3-(2,2,2-trifluoroethoxy)benzene
CID 174349481
(2S)-2-amino-N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 119315205
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
CID 107341870

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate (CID 54424942) is methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate is COC(=O)c1c(OCC(F)(F)F)cccc1OC(C)C.
What is the InChIKey of methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is WDKVVURHJQTHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-8(2)20-10-6-4-5-9(11(10)12(17)18-3)19-7-13(14,15)16/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate?
methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 292.25 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 54424942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).