1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one

C16H19F3N2O — CID 146568432

IUPAC1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CC)(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3N2O/c1-3-14(22)21-9-8-15(4-2,11-21)20-13-7-5-6-12(10-13)16(17,18)19/h3,5-7,10,20H,1,4,8-9,11H2,2H3
InChIKeyUHJQOWRWQOZBMO-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.68
Rot. Bonds4

About 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 146568432) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID146568432
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CC)(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3N2O/c1-3-14(22)21-9-8-15(4-2,11-21)20-13-7-5-6-12(10-13)16(17,18)19/h3,5-7,10,20H,1,4,8-9,11H2,2H3
InChIKeyUHJQOWRWQOZBMO-UHFFFAOYSA-N
XLogP3.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568306
1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567795
1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 156549050
(E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one
CID 146567821
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
1-(4-ethylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108974193
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
1-(4-acetylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108974517
1-acetyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 39888148
methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
CID 126711641
4-methyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 138386808
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one (CID 146568432) is 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CC)(Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UHJQOWRWQOZBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-3-14(22)21-9-8-15(4-2,11-21)20-13-7-5-6-12(10-13)16(17,18)19/h3,5-7,10,20H,1,4,8-9,11H2,2H3.
What are the key properties of 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 312.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146568432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).