2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C16H15F6NO2 — CID 166100610

IUPAC2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C16H15F6NO2/c1-10(15(17,18)19)14(24)23-7-6-13(8-23)25-9-11-2-4-12(5-3-11)16(20,21)22/h2-5,13H,1,6-9H2
InChIKeyOEKLMWURHOHMTP-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.94
Rot. Bonds4

About 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100610) has the molecular formula C16H15F6NO2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100610
Molecular FormulaC16H15F6NO2
Molecular Weight367.29 g/mol
Exact Mass367.10
IUPAC Name2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C16H15F6NO2/c1-10(15(17,18)19)14(24)23-7-6-13(8-23)25-9-11-2-4-12(5-3-11)16(20,21)22/h2-5,13H,1,6-9H2
InChIKeyOEKLMWURHOHMTP-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
CID 166100781
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one
CID 42844101
(4-chlorophenyl)-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 46028668
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223135
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine
CID 166100916
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977
[3-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46028989
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 174214698

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100610) is 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=C(C(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OEKLMWURHOHMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO2/c1-10(15(17,18)19)14(24)23-7-6-13(8-23)25-9-11-2-4-12(5-3-11)16(20,21)22/h2-5,13H,1,6-9H2.
What are the key properties of 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 367.29 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).