N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide

C17H13F3N2O2 — CID 10336953

IUPACN-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide
SMILESCCn1c(=O)c2ccc(NC(=O)C(F)(F)F)cc2c2ccccc21
InChIInChI=1S/C17H13F3N2O2/c1-2-22-14-6-4-3-5-11(14)13-9-10(7-8-12(13)15(22)23)21-16(24)17(18,19)20/h3-9H,2H2,1H3,(H,21,24)
InChIKeyGYNPNAAWMCWDSP-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.68
Rot. Bonds2

About N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide

N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide (PubChem CID 10336953) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide
PubChem CID10336953
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC NameN-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide
SMILESCCn1c(=O)c2ccc(NC(=O)C(F)(F)F)cc2c2ccccc21
InChIInChI=1S/C17H13F3N2O2/c1-2-22-14-6-4-3-5-11(14)13-9-10(7-8-12(13)15(22)23)21-16(24)17(18,19)20/h3-9H,2H2,1H3,(H,21,24)
InChIKeyGYNPNAAWMCWDSP-UHFFFAOYSA-N
XLogP3.68
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide (CID 10336953) is N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide is CCn1c(=O)c2ccc(NC(=O)C(F)(F)F)cc2c2ccccc21.
What is the InChIKey of N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide?
The InChIKey is GYNPNAAWMCWDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c1-2-22-14-6-4-3-5-11(14)13-9-10(7-8-12(13)15(22)23)21-16(24)17(18,19)20/h3-9H,2H2,1H3,(H,21,24).
What are the key properties of N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide?
N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide has a molecular weight of 334.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6-oxophenanthridin-9-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10336953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).