4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

C11H14F3N3 — CID 154425221

IUPAC4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESCCN(CC)C1=C(C(F)(F)F)CC(=[N+]=[N-])C=C1
InChIInChI=1S/C11H14F3N3/c1-3-17(4-2)10-6-5-8(16-15)7-9(10)11(12,13)14/h5-6H,3-4,7H2,1-2H3
InChIKeyOJYRAOZDPMNFRA-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.78
Rot. Bonds3

About 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 154425221) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
PubChem CID154425221
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESCCN(CC)C1=C(C(F)(F)F)CC(=[N+]=[N-])C=C1
InChIInChI=1S/C11H14F3N3/c1-3-17(4-2)10-6-5-8(16-15)7-9(10)11(12,13)14/h5-6H,3-4,7H2,1-2H3
InChIKeyOJYRAOZDPMNFRA-UHFFFAOYSA-N
XLogP2.78
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (CID 154425221) is 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is CCN(CC)C1=C(C(F)(F)F)CC(=[N+]=[N-])C=C1.
What is the InChIKey of 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is OJYRAOZDPMNFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3/c1-3-17(4-2)10-6-5-8(16-15)7-9(10)11(12,13)14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 245.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-N,N-diethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154425221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).