4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C13H12F3N3 — CID 154209959

IUPAC4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(C(F)(F)F)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C13H12F3N3/c14-13(15,16)12(17)8-6-11(7-9-12)19-18-10-4-2-1-3-5-10/h1-8H,9,17H2/b19-18+
InChIKeyKVEGYOXGAUENHU-VHEBQXMUSA-N
MW267.25 g/mol
LogP3.87
Rot. Bonds2

About 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 154209959) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID154209959
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(C(F)(F)F)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C13H12F3N3/c14-13(15,16)12(17)8-6-11(7-9-12)19-18-10-4-2-1-3-5-10/h1-8H,9,17H2/b19-18+
InChIKeyKVEGYOXGAUENHU-VHEBQXMUSA-N
XLogP3.87
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 154209959) is 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is NC1(C(F)(F)F)C=CC(/N=N/c2ccccc2)=CC1.
What is the InChIKey of 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is KVEGYOXGAUENHU-VHEBQXMUSA-N. The full InChI is InChI=1S/C13H12F3N3/c14-13(15,16)12(17)8-6-11(7-9-12)19-18-10-4-2-1-3-5-10/h1-8H,9,17H2/b19-18+.
What are the key properties of 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 267.25 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 154209959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).