propan-2-yl 4-(trifluoromethyl)benzoate

C11H11F3O2 — CID 599700

IUPACpropan-2-yl 4-(trifluoromethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2/c1-7(2)16-10(15)8-3-5-9(6-4-8)11(12,13)14/h3-7H,1-2H3
InChIKeyPLMAPFVXQQXASW-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.27
Rot. Bonds2

About propan-2-yl 4-(trifluoromethyl)benzoate

propan-2-yl 4-(trifluoromethyl)benzoate (PubChem CID 599700) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is propan-2-yl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(trifluoromethyl)benzoate
PubChem CID599700
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Namepropan-2-yl 4-(trifluoromethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2/c1-7(2)16-10(15)8-3-5-9(6-4-8)11(12,13)14/h3-7H,1-2H3
InChIKeyPLMAPFVXQQXASW-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(trifluoromethyl)benzoate?
The IUPAC name of propan-2-yl 4-(trifluoromethyl)benzoate (CID 599700) is propan-2-yl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(trifluoromethyl)benzoate?
The canonical SMILES for propan-2-yl 4-(trifluoromethyl)benzoate is CC(C)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of propan-2-yl 4-(trifluoromethyl)benzoate?
The InChIKey is PLMAPFVXQQXASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-7(2)16-10(15)8-3-5-9(6-4-8)11(12,13)14/h3-7H,1-2H3.
What are the key properties of propan-2-yl 4-(trifluoromethyl)benzoate?
propan-2-yl 4-(trifluoromethyl)benzoate has a molecular weight of 232.20 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 599700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).