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

C13H16F3N3 — CID 154107148

IUPACN-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILES[N-]=[N+]=C1C=CC(NC2CCCCC2)=C(C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3/c14-13(15,16)11-8-10(19-17)6-7-12(11)18-9-4-2-1-3-5-9/h6-7,9,18H,1-5,8H2
InChIKeyGDCPABOBRZJPPK-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.36
Rot. Bonds2

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

N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 154107148) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
PubChem CID154107148
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC NameN-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILES[N-]=[N+]=C1C=CC(NC2CCCCC2)=C(C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3/c14-13(15,16)11-8-10(19-17)6-7-12(11)18-9-4-2-1-3-5-9/h6-7,9,18H,1-5,8H2
InChIKeyGDCPABOBRZJPPK-UHFFFAOYSA-N
XLogP3.36
TPSA48.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (CID 154107148) is N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is [N-]=[N+]=C1C=CC(NC2CCCCC2)=C(C(F)(F)F)C1.
What is the InChIKey of N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is GDCPABOBRZJPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c14-13(15,16)11-8-10(19-17)6-7-12(11)18-9-4-2-1-3-5-9/h6-7,9,18H,1-5,8H2.
What are the key properties of N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 271.29 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-diazo-2-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154107148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).