1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine

C15H19F3N2O — CID 155732722

IUPAC1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
SMILESC=CC(=O)N1CCCC1.NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H8F3N.C7H11NO/c9-8(10,11)7-3-1-6(5-12)2-4-7;1-2-7(9)8-5-3-4-6-8/h1-4H,5,12H2;2H,1,3-6H2
InChIKeyNFMMVIYQZPCIIJ-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.96
Rot. Bonds2

About 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine

1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 155732722) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
PubChem CID155732722
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
SMILESC=CC(=O)N1CCCC1.NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H8F3N.C7H11NO/c9-8(10,11)7-3-1-6(5-12)2-4-7;1-2-7(9)8-5-3-4-6-8/h1-4H,5,12H2;2H,1,3-6H2
InChIKeyNFMMVIYQZPCIIJ-UHFFFAOYSA-N
XLogP2.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.96
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-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 171093096
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205409
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687307
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-4-carboxamide
CID 166411027
1-[4-(aminomethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116548236

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine (CID 155732722) is 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine is C=CC(=O)N1CCCC1.NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is NFMMVIYQZPCIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N.C7H11NO/c9-8(10,11)7-3-1-6(5-12)2-4-7;1-2-7(9)8-5-3-4-6-8/h1-4H,5,12H2;2H,1,3-6H2.
What are the key properties of 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine?
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 300.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 155732722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).