propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate

C12H13F3O2 — CID 150068549

IUPACpropan-2-yl 2-methyl-6-(trifluoromethyl)benzoate
SMILESCc1cccc(C(F)(F)F)c1C(=O)OC(C)C
InChIInChI=1S/C12H13F3O2/c1-7(2)17-11(16)10-8(3)5-4-6-9(10)12(13,14)15/h4-7H,1-3H3
InChIKeyDOUHKZZIAYCZSP-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.58
Rot. Bonds2

About propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate

propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate (PubChem CID 150068549) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-6-(trifluoromethyl)benzoate
PubChem CID150068549
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Namepropan-2-yl 2-methyl-6-(trifluoromethyl)benzoate
SMILESCc1cccc(C(F)(F)F)c1C(=O)OC(C)C
InChIInChI=1S/C12H13F3O2/c1-7(2)17-11(16)10-8(3)5-4-6-9(10)12(13,14)15/h4-7H,1-3H3
InChIKeyDOUHKZZIAYCZSP-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate?
The IUPAC name of propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate (CID 150068549) is propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate.
What is the SMILES notation for propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate?
The canonical SMILES for propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate is Cc1cccc(C(F)(F)F)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate?
The InChIKey is DOUHKZZIAYCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-7(2)17-11(16)10-8(3)5-4-6-9(10)12(13,14)15/h4-7H,1-3H3.
What are the key properties of propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate?
propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate has a molecular weight of 246.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 150068549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).