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

C15H17F3N2O2 — CID 146568306

IUPAC1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CO)(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N2O2/c1-2-13(22)20-7-6-14(9-20,10-21)19-12-5-3-4-11(8-12)15(16,17)18/h2-5,8,19,21H,1,6-7,9-10H2
InChIKeyLZRNXMJDCOIQSG-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.27
Rot. Bonds4

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

1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 146568306) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID146568306
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CO)(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N2O2/c1-2-13(22)20-7-6-14(9-20,10-21)19-12-5-3-4-11(8-12)15(16,17)18/h2-5,8,19,21H,1,6-7,9-10H2
InChIKeyLZRNXMJDCOIQSG-UHFFFAOYSA-N
XLogP2.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568432
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-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
1-acetyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 39888148
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
4-methyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 138386808
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 120772271
1-(4-acetylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108974517
1-(4-ethylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108974193

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one (CID 146568306) is 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CO)(Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LZRNXMJDCOIQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-2-13(22)20-7-6-14(9-20,10-21)19-12-5-3-4-11(8-12)15(16,17)18/h2-5,8,19,21H,1,6-7,9-10H2.
What are the key properties of 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 314.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146568306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).