N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide

C14H10F3NO3 — CID 102308505

IUPACN-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C1C=C(CCNC(=O)C(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)13(21)18-6-5-8-7-11(19)9-3-1-2-4-10(9)12(8)20/h1-4,7H,5-6H2,(H,18,21)
InChIKeyAFXSZGQLCLRIQM-UHFFFAOYSA-N
MW297.23 g/mol
LogP2.06
Rot. Bonds3

About N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 102308505) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID102308505
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC NameN-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C1C=C(CCNC(=O)C(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)13(21)18-6-5-8-7-11(19)9-3-1-2-4-10(9)12(8)20/h1-4,7H,5-6H2,(H,18,21)
InChIKeyAFXSZGQLCLRIQM-UHFFFAOYSA-N
XLogP2.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide (CID 102308505) is N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide is O=C1C=C(CCNC(=O)C(F)(F)F)C(=O)c2ccccc21.
What is the InChIKey of N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is AFXSZGQLCLRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-14(16,17)13(21)18-6-5-8-7-11(19)9-3-1-2-4-10(9)12(8)20/h1-4,7H,5-6H2,(H,18,21).
What are the key properties of N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 297.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 102308505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).