3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one

C17H14F4N2O — CID 5327796

IUPAC3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESC=CCN1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H14F4N2O/c1-2-9-23-14-10-12(18)5-6-13(14)22-15(24)16(23,17(19,20)21)8-7-11-3-4-11/h2,5-6,10-11H,1,3-4,9H2,(H,22,24)
InChIKeyTXQUTOBSQIXUSA-UHFFFAOYSA-N
MW338.30 g/mol
LogP3.48
Rot. Bonds2

About 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one

3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327796) has the molecular formula C17H14F4N2O and a molecular weight of 338.30 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327796
Molecular FormulaC17H14F4N2O
Molecular Weight338.30 g/mol
Exact Mass338.10
IUPAC Name3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESC=CCN1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H14F4N2O/c1-2-9-23-14-10-12(18)5-6-13(14)22-15(24)16(23,17(19,20)21)8-7-11-3-4-11/h2,5-6,10-11H,1,3-4,9H2,(H,22,24)
InChIKeyTXQUTOBSQIXUSA-UHFFFAOYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327796) is 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one is C=CCN1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is TXQUTOBSQIXUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O/c1-2-9-23-14-10-12(18)5-6-13(14)22-15(24)16(23,17(19,20)21)8-7-11-3-4-11/h2,5-6,10-11H,1,3-4,9H2,(H,22,24).
What are the key properties of 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 338.30 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-6-fluoro-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).