1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C20H15ClF3N3O — CID 58447215

IUPAC1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESC=CCNc1nnc(Cl)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C20H15ClF3N3O/c1-2-8-25-19-16-11-13(6-7-15(16)18(21)26-27-19)17(28)10-12-4-3-5-14(9-12)20(22,23)24/h2-7,9,11H,1,8,10H2,(H,25,27)
InChIKeyZLTUYODUXZOHPE-UHFFFAOYSA-N
MW405.81 g/mol
LogP5.33
Rot. Bonds6

About 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58447215) has the molecular formula C20H15ClF3N3O and a molecular weight of 405.81 g/mol. Its IUPAC name is 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58447215
Molecular FormulaC20H15ClF3N3O
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESC=CCNc1nnc(Cl)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C20H15ClF3N3O/c1-2-8-25-19-16-11-13(6-7-15(16)18(21)26-27-19)17(28)10-12-4-3-5-14(9-12)20(22,23)24/h2-7,9,11H,1,8,10H2,(H,25,27)
InChIKeyZLTUYODUXZOHPE-UHFFFAOYSA-N
XLogP5.33
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 58447215) is 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is C=CCNc1nnc(Cl)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZLTUYODUXZOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O/c1-2-8-25-19-16-11-13(6-7-15(16)18(21)26-27-19)17(28)10-12-4-3-5-14(9-12)20(22,23)24/h2-7,9,11H,1,8,10H2,(H,25,27).
What are the key properties of 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 405.81 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58447215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).