2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine

C11H18F3N3O2 — CID 162614685

IUPAC2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine
SMILESCC(C)C(N)=C(/C(=N/CC(F)(F)F)C(C)C)[N+](=O)[O-]
InChIInChI=1S/C11H18F3N3O2/c1-6(2)8(15)10(17(18)19)9(7(3)4)16-5-11(12,13)14/h6-7H,5,15H2,1-4H3/b10-8?,16-9+
InChIKeyJMGXFYVEEGGXDY-WUTZXFCMSA-N
MW281.28 g/mol
LogP2.75
Rot. Bonds5

About 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine

2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine (PubChem CID 162614685) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine.

Molecular Properties

Compound Name2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine
PubChem CID162614685
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine
SMILESCC(C)C(N)=C(/C(=N/CC(F)(F)F)C(C)C)[N+](=O)[O-]
InChIInChI=1S/C11H18F3N3O2/c1-6(2)8(15)10(17(18)19)9(7(3)4)16-5-11(12,13)14/h6-7H,5,15H2,1-4H3/b10-8?,16-9+
InChIKeyJMGXFYVEEGGXDY-WUTZXFCMSA-N
XLogP2.75
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine?
The IUPAC name of 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine (CID 162614685) is 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine.
What is the SMILES notation for 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine?
The canonical SMILES for 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine is CC(C)C(N)=C(/C(=N/CC(F)(F)F)C(C)C)[N+](=O)[O-].
What is the InChIKey of 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine?
The InChIKey is JMGXFYVEEGGXDY-WUTZXFCMSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-6(2)8(15)10(17(18)19)9(7(3)4)16-5-11(12,13)14/h6-7H,5,15H2,1-4H3/b10-8?,16-9+.
What are the key properties of 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine?
2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine has a molecular weight of 281.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nitro-5-(2,2,2-trifluoroethylimino)hept-3-en-3-amine is sourced from PubChem (CID 162614685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).