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

C12H18F3N3O3 — CID 175139623

IUPACN,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
SMILESCN(C)C(=O)C=CCCC(NC(=O)CC(F)(F)F)C(N)=O
InChIInChI=1S/C12H18F3N3O3/c1-18(2)10(20)6-4-3-5-8(11(16)21)17-9(19)7-12(13,14)15/h4,6,8H,3,5,7H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyFYQILLHVUJVHCJ-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.33
Rot. Bonds7

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

N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide (PubChem CID 175139623) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide.

Molecular Properties

Compound NameN,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
PubChem CID175139623
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC NameN,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
SMILESCN(C)C(=O)C=CCCC(NC(=O)CC(F)(F)F)C(N)=O
InChIInChI=1S/C12H18F3N3O3/c1-18(2)10(20)6-4-3-5-8(11(16)21)17-9(19)7-12(13,14)15/h4,6,8H,3,5,7H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyFYQILLHVUJVHCJ-UHFFFAOYSA-N
XLogP0.33
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 6442989
CID 6442989
CID 123266509
CID 123266509
CID 156283453
CID 156283453
CID 175139625
CID 175139625
CID 16637629
CID 16637629
CID 53528514
CID 53528514
CID 79210485
CID 79210485
CID 79211204
CID 79211204
CID 81775135
CID 81775135
CID 95297532
CID 95297532
CID 95297533
CID 95297533
CID 153352657
CID 153352657

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The IUPAC name of N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide (CID 175139623) is N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide.
What is the SMILES notation for N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The canonical SMILES for N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide is CN(C)C(=O)C=CCCC(NC(=O)CC(F)(F)F)C(N)=O.
What is the InChIKey of N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The InChIKey is FYQILLHVUJVHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-18(2)10(20)6-4-3-5-8(11(16)21)17-9(19)7-12(13,14)15/h4,6,8H,3,5,7H2,1-2H3,(H2,16,21)(H,17,19).
What are the key properties of N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide has a molecular weight of 309.29 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide is sourced from PubChem (CID 175139623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).