1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one

C17H20F4N2O — CID 45194873

IUPAC1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
SMILESC=CCNCCC1CCC(=O)N1Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C17H20F4N2O/c1-2-8-22-9-7-14-5-6-16(24)23(14)11-12-3-4-13(10-15(12)18)17(19,20)21/h2-4,10,14,22H,1,5-9,11H2
InChIKeyJKXKXFCGXZEMIC-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.50
Rot. Bonds7

About 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one

1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one (PubChem CID 45194873) has the molecular formula C17H20F4N2O and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
PubChem CID45194873
Molecular FormulaC17H20F4N2O
Molecular Weight344.35 g/mol
Exact Mass344.15
IUPAC Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
SMILESC=CCNCCC1CCC(=O)N1Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C17H20F4N2O/c1-2-8-22-9-7-14-5-6-16(24)23(14)11-12-3-4-13(10-15(12)18)17(19,20)21/h2-4,10,14,22H,1,5-9,11H2
InChIKeyJKXKXFCGXZEMIC-UHFFFAOYSA-N
XLogP3.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one (CID 45194873) is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one is C=CCNCCC1CCC(=O)N1Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The InChIKey is JKXKXFCGXZEMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N2O/c1-2-8-22-9-7-14-5-6-16(24)23(14)11-12-3-4-13(10-15(12)18)17(19,20)21/h2-4,10,14,22H,1,5-9,11H2.
What are the key properties of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one has a molecular weight of 344.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45194873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).