(E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one

C15H13F3N2O — CID 177451543

IUPAC(E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one
SMILESC/C(=C\C(=O)C(F)(F)F)Nc1cccc2ccc(C)nc12
InChIInChI=1S/C15H13F3N2O/c1-9-6-7-11-4-3-5-12(14(11)20-9)19-10(2)8-13(21)15(16,17)18/h3-8,19H,1-2H3/b10-8+
InChIKeySVKPDBDEHBFEMT-CSKARUKUSA-N
MW294.28 g/mol
LogP3.99
Rot. Bonds3

About (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one

(E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one (PubChem CID 177451543) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one
PubChem CID177451543
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name(E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one
SMILESC/C(=C\C(=O)C(F)(F)F)Nc1cccc2ccc(C)nc12
InChIInChI=1S/C15H13F3N2O/c1-9-6-7-11-4-3-5-12(14(11)20-9)19-10(2)8-13(21)15(16,17)18/h3-8,19H,1-2H3/b10-8+
InChIKeySVKPDBDEHBFEMT-CSKARUKUSA-N
XLogP3.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one with MolForge

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Related Compounds

1-(2-methylquinolin-8-yl)-3-(2,2,2-trifluoroethyl)urea
CID 116655765
(2R)-2-amino-3,3-dimethyl-N-(2-methylquinolin-8-yl)butanamide
CID 103929864
3,3-dimethyl-N-(2-methylquinolin-8-yl)butanamide
CID 110734160
2-(4-fluorophenyl)-N-(2-methylquinolin-8-yl)acetamide
CID 110734154
methyl 2-[(2-methylquinolin-8-yl)amino]-2-oxoacetate
CID 112617186
2-amino-N-(2-methylquinolin-8-yl)acetamide
CID 62952419
3-[(2-methylquinolin-8-yl)amino]-3-oxopropanoic acid
CID 62953963
4-hydroxy-N-(2-methylquinolin-8-yl)butanamide
CID 79192493
3-chloro-2,2-dimethyl-N-(2-methylquinolin-8-yl)propanamide
CID 63666962
2-methyl-3-(methylamino)-N-(2-methylquinolin-8-yl)propanamide
CID 79201712
2-hydroxy-N-(2-methylquinolin-8-yl)benzamide
CID 62954992
2-methoxy-N-(2-methylquinolin-8-yl)acetamide
CID 62999446

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one (CID 177451543) is (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one is C/C(=C\C(=O)C(F)(F)F)Nc1cccc2ccc(C)nc12.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one?
The InChIKey is SVKPDBDEHBFEMT-CSKARUKUSA-N. The full InChI is InChI=1S/C15H13F3N2O/c1-9-6-7-11-4-3-5-12(14(11)20-9)19-10(2)8-13(21)15(16,17)18/h3-8,19H,1-2H3/b10-8+.
What are the key properties of (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one?
(E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one has a molecular weight of 294.28 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one is sourced from PubChem (CID 177451543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).