methyl 3-[4-(trifluoromethyl)phenyl]propanoate

C11H11F3O2 — CID 11977307

IUPACmethyl 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-3,5-6H,4,7H2,1H3
InChIKeyRGHLKPRLAGPYRD-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.81
Rot. Bonds3

About methyl 3-[4-(trifluoromethyl)phenyl]propanoate

methyl 3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 11977307) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID11977307
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Namemethyl 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-3,5-6H,4,7H2,1H3
InChIKeyRGHLKPRLAGPYRD-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]propanoate (CID 11977307) is methyl 3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is RGHLKPRLAGPYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-3,5-6H,4,7H2,1H3.
What are the key properties of methyl 3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 232.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 11977307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).