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

C16H16F3NO — CID 171093114

IUPAC1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](C=Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO/c1-2-15(21)20-10-9-13(11-20)4-3-12-5-7-14(8-6-12)16(17,18)19/h2-8,13H,1,9-11H2/t13-/m0/s1
InChIKeyJQNDCIKQTQCBTB-ZDUSSCGKSA-N
MW295.30 g/mol
LogP3.75
Rot. Bonds3

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

1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171093114) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171093114
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](C=Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO/c1-2-15(21)20-10-9-13(11-20)4-3-12-5-7-14(8-6-12)16(17,18)19/h2-8,13H,1,9-11H2/t13-/m0/s1
InChIKeyJQNDCIKQTQCBTB-ZDUSSCGKSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.75
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

(E)-3-Phenyl-1-(pyrrolidino)-2-propen-1-one
CID 765514
(E)-1-Cinnamoylpyrrolidine
CID 2056198
Unii-H55rrh6H7K
CID 11602780
(2E,4E)-5-phenyl-2-(pyrrolidin-1-ylcarbonyl)penta-2,4-dienenitrile
CID 1502289
3-Methyl-1-[3-(4-methylphenyl)acryloyl]piperidine
CID 5736823
1-[3-(4-Ethylphenyl)acryloyl]pyrrolidine
CID 1748402
1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidin-2-one
CID 11673595
Cinnamic acid pyrrolidid
CID 583163
Piperidine, 2-methyl-1-(1-oxo-3-(4-(trifluoromethyl)phenyl)-2-propenyl)-
CID 6447864
Piperidine, 2,6-dimethyl-1-(1-oxo-3-(4-(trifluoromethyl)phenyl)-2-propenyl)-
CID 6447866
Piperidine, 4-methyl-1-(1-oxo-3-(4-(trifluoromethyl)phenyl)-2-propenyl)-
CID 6447868
(E)-3-(4-phenylphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 155525148

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171093114) is 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](C=Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JQNDCIKQTQCBTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-2-15(21)20-10-9-13(11-20)4-3-12-5-7-14(8-6-12)16(17,18)19/h2-8,13H,1,9-11H2/t13-/m0/s1.
What are the key properties of 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 295.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171093114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).