3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

C17H18F3NO — CID 22153088

IUPAC3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESC=CCC1CC(NCC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H18F3NO/c1-3-6-12-10-14(21-4-2)15(16(12)22)11-7-5-8-13(9-11)17(18,19)20/h3,5,7-9,12,21H,1,4,6,10H2,2H3
InChIKeyUQRUCBJZZSITLD-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.19
Rot. Bonds5

About 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (PubChem CID 22153088) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
PubChem CID22153088
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESC=CCC1CC(NCC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H18F3NO/c1-3-6-12-10-14(21-4-2)15(16(12)22)11-7-5-8-13(9-11)17(18,19)20/h3,5,7-9,12,21H,1,4,6,10H2,2H3
InChIKeyUQRUCBJZZSITLD-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The IUPAC name of 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (CID 22153088) is 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is C=CCC1CC(NCC)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The InChIKey is UQRUCBJZZSITLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-3-6-12-10-14(21-4-2)15(16(12)22)11-7-5-8-13(9-11)17(18,19)20/h3,5,7-9,12,21H,1,4,6,10H2,2H3.
What are the key properties of 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one has a molecular weight of 309.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 22153088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).