methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate

C12H13F3O3 — CID 18925610

IUPACmethyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1C(C)C
InChIInChI=1S/C12H13F3O3/c1-7(2)9-5-4-8(18-12(13,14)15)6-10(9)11(16)17-3/h4-7H,1-3H3
InChIKeyYQYTWCFOTGZUAP-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.50
Rot. Bonds3

About methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate

methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate (PubChem CID 18925610) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
PubChem CID18925610
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1C(C)C
InChIInChI=1S/C12H13F3O3/c1-7(2)9-5-4-8(18-12(13,14)15)6-10(9)11(16)17-3/h4-7H,1-3H3
InChIKeyYQYTWCFOTGZUAP-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 59455097
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 58180993
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 7-(trifluoromethoxy)quinoline-4-carboxylate
CID 53418982
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619101
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate (CID 18925610) is methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)ccc1C(C)C.
What is the InChIKey of methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate?
The InChIKey is YQYTWCFOTGZUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7(2)9-5-4-8(18-12(13,14)15)6-10(9)11(16)17-3/h4-7H,1-3H3.
What are the key properties of methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate?
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate has a molecular weight of 262.23 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 18925610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).