3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C12H15F3N2O2 — CID 16637629

IUPAC3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCNC(=O)C(CC1C=CCC=C1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-16-10(18)9(17-11(19)12(13,14)15)7-8-5-3-2-4-6-8/h3-6,8-9H,2,7H2,1H3,(H,16,18)(H,17,19)
InChIKeyXPCYOFJRXYLJSF-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.30
Rot. Bonds4

About 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 16637629) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID16637629
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCNC(=O)C(CC1C=CCC=C1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-16-10(18)9(17-11(19)12(13,14)15)7-8-5-3-2-4-6-8/h3-6,8-9H,2,7H2,1H3,(H,16,18)(H,17,19)
InChIKeyXPCYOFJRXYLJSF-UHFFFAOYSA-N
XLogP1.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 16637629) is 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CNC(=O)C(CC1C=CCC=C1)NC(=O)C(F)(F)F.
What is the InChIKey of 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is XPCYOFJRXYLJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-16-10(18)9(17-11(19)12(13,14)15)7-8-5-3-2-4-6-8/h3-6,8-9H,2,7H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 276.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 16637629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).