[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate

C14H16F3NO2 — CID 67170982

IUPAC[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
SMILESCC(=O)ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO2/c1-10(19)20-18-7-6-12(9-18)8-11-2-4-13(5-3-11)14(15,16)17/h2-5,12H,6-9H2,1H3
InChIKeyDFEKWSAEEPLLGI-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.05
Rot. Bonds3

About [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate

[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate (PubChem CID 67170982) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate.

Molecular Properties

Compound Name[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
PubChem CID67170982
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
SMILESCC(=O)ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO2/c1-10(19)20-18-7-6-12(9-18)8-11-2-4-13(5-3-11)14(15,16)17/h2-5,12H,6-9H2,1H3
InChIKeyDFEKWSAEEPLLGI-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate?
The IUPAC name of [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate (CID 67170982) is [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate.
What is the SMILES notation for [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate?
The canonical SMILES for [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate is CC(=O)ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate?
The InChIKey is DFEKWSAEEPLLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-10(19)20-18-7-6-12(9-18)8-11-2-4-13(5-3-11)14(15,16)17/h2-5,12H,6-9H2,1H3.
What are the key properties of [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate?
[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate has a molecular weight of 287.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate is sourced from PubChem (CID 67170982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).