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

C16H18F3NO — CID 167535153

IUPAC1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H18F3NO/c1-2-15(21)20-10-9-13(11-20)4-3-12-5-7-14(8-6-12)16(17,18)19/h2,5-8,13H,1,3-4,9-11H2
InChIKeyALUIZQLZQIMAIW-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.67
Rot. Bonds4

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

1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167535153) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167535153
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H18F3NO/c1-2-15(21)20-10-9-13(11-20)4-3-12-5-7-14(8-6-12)16(17,18)19/h2,5-8,13H,1,3-4,9-11H2
InChIKeyALUIZQLZQIMAIW-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167563166
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114801487
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 167535153) is 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ALUIZQLZQIMAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c1-2-15(21)20-10-9-13(11-20)4-3-12-5-7-14(8-6-12)16(17,18)19/h2,5-8,13H,1,3-4,9-11H2.
What are the key properties of 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 297.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167535153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).