2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide

C12H18F3N3O3 — CID 175139625

IUPAC2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
SMILESCC(CCC(NC(=O)CC(F)(F)F)C(N)=O)=C(C)C(N)=O
InChIInChI=1S/C12H18F3N3O3/c1-6(7(2)10(16)20)3-4-8(11(17)21)18-9(19)5-12(13,14)15/h8H,3-5H2,1-2H3,(H2,16,20)(H2,17,21)(H,18,19)
InChIKeySKYRZNQZNMAFRO-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.51
Rot. Bonds7

About 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide

2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide (PubChem CID 175139625) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide.

Molecular Properties

Compound Name2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
PubChem CID175139625
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
SMILESCC(CCC(NC(=O)CC(F)(F)F)C(N)=O)=C(C)C(N)=O
InChIInChI=1S/C12H18F3N3O3/c1-6(7(2)10(16)20)3-4-8(11(17)21)18-9(19)5-12(13,14)15/h8H,3-5H2,1-2H3,(H2,16,20)(H2,17,21)(H,18,19)
InChIKeySKYRZNQZNMAFRO-UHFFFAOYSA-N
XLogP0.51
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The IUPAC name of 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide (CID 175139625) is 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide.
What is the SMILES notation for 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The canonical SMILES for 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide is CC(CCC(NC(=O)CC(F)(F)F)C(N)=O)=C(C)C(N)=O.
What is the InChIKey of 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The InChIKey is SKYRZNQZNMAFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-6(7(2)10(16)20)3-4-8(11(17)21)18-9(19)5-12(13,14)15/h8H,3-5H2,1-2H3,(H2,16,20)(H2,17,21)(H,18,19).
What are the key properties of 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide has a molecular weight of 309.29 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide is sourced from PubChem (CID 175139625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).