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

C18H20F3NO — CID 171092991

IUPAC1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(/C=C\c2ccc(C(F)(F)F)cc2)C(CC)C1
InChIInChI=1S/C18H20F3NO/c1-3-14-11-22(17(23)4-2)12-15(14)8-5-13-6-9-16(10-7-13)18(19,20)21/h4-10,14-15H,2-3,11-12H2,1H3/b8-5-
InChIKeyATIHRWDMAFURSV-YVMONPNESA-N
MW323.36 g/mol
LogP4.39
Rot. Bonds4

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

1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171092991) has the molecular formula C18H20F3NO and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171092991
Molecular FormulaC18H20F3NO
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(/C=C\c2ccc(C(F)(F)F)cc2)C(CC)C1
InChIInChI=1S/C18H20F3NO/c1-3-14-11-22(17(23)4-2)12-15(14)8-5-13-6-9-16(10-7-13)18(19,20)21/h4-10,14-15H,2-3,11-12H2,1H3/b8-5-
InChIKeyATIHRWDMAFURSV-YVMONPNESA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.39
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-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 171093106
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile
CID 171093210
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate
CID 57372199
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171092991) is 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(/C=C\c2ccc(C(F)(F)F)cc2)C(CC)C1.
What is the InChIKey of 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ATIHRWDMAFURSV-YVMONPNESA-N. The full InChI is InChI=1S/C18H20F3NO/c1-3-14-11-22(17(23)4-2)12-15(14)8-5-13-6-9-16(10-7-13)18(19,20)21/h4-10,14-15H,2-3,11-12H2,1H3/b8-5-.
What are the key properties of 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 323.36 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171092991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).