acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine

C14H18F3NO2 — CID 67170981

IUPACacetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESCC(=O)O.FC(F)(F)c1ccc(CC2CCNC2)cc1
InChIInChI=1S/C12H14F3N.C2H4O2/c13-12(14,15)11-3-1-9(2-4-11)7-10-5-6-16-8-10;1-2(3)4/h1-4,10,16H,5-8H2;1H3,(H,3,4)
InChIKeyYIHUHVGMOUGCRU-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.95
Rot. Bonds2

About acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine

acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine (PubChem CID 67170981) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Nameacetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
PubChem CID67170981
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nameacetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESCC(=O)O.FC(F)(F)c1ccc(CC2CCNC2)cc1
InChIInChI=1S/C12H14F3N.C2H4O2/c13-12(14,15)11-3-1-9(2-4-11)7-10-5-6-16-8-10;1-2(3)4/h1-4,10,16H,5-8H2;1H3,(H,3,4)
InChIKeyYIHUHVGMOUGCRU-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine (CID 67170981) is acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine is CC(=O)O.FC(F)(F)c1ccc(CC2CCNC2)cc1.
What is the InChIKey of acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The InChIKey is YIHUHVGMOUGCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N.C2H4O2/c13-12(14,15)11-3-1-9(2-4-11)7-10-5-6-16-8-10;1-2(3)4/h1-4,10,16H,5-8H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine?
acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine has a molecular weight of 289.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 67170981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).