2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide

C14H16F3NO3 — CID 22506879

IUPAC2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide
SMILESCC1=CC(=O)C(C(C)C)=C(CCNC(=O)C(F)(F)F)C1=O
InChIInChI=1S/C14H16F3NO3/c1-7(2)11-9(12(20)8(3)6-10(11)19)4-5-18-13(21)14(15,16)17/h6-7H,4-5H2,1-3H3,(H,18,21)
InChIKeyNGIHDBGVBOPLKT-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.11
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide (PubChem CID 22506879) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide
PubChem CID22506879
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide
SMILESCC1=CC(=O)C(C(C)C)=C(CCNC(=O)C(F)(F)F)C1=O
InChIInChI=1S/C14H16F3NO3/c1-7(2)11-9(12(20)8(3)6-10(11)19)4-5-18-13(21)14(15,16)17/h6-7H,4-5H2,1-3H3,(H,18,21)
InChIKeyNGIHDBGVBOPLKT-UHFFFAOYSA-N
XLogP2.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide (CID 22506879) is 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide is CC1=CC(=O)C(C(C)C)=C(CCNC(=O)C(F)(F)F)C1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide?
The InChIKey is NGIHDBGVBOPLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-7(2)11-9(12(20)8(3)6-10(11)19)4-5-18-13(21)14(15,16)17/h6-7H,4-5H2,1-3H3,(H,18,21).
What are the key properties of 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide has a molecular weight of 303.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide is sourced from PubChem (CID 22506879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).