N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine

C13H17BrF3N3 — CID 102486097

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(/N=N/c1ccc(Br)cc1C(F)(F)F)C(C)C
InChIInChI=1S/C13H17BrF3N3/c1-8(2)20(9(3)4)19-18-12-6-5-10(14)7-11(12)13(15,16)17/h5-9H,1-4H3/b19-18+
InChIKeyIKVRYRALYWCNRX-VHEBQXMUSA-N
MW352.20 g/mol
LogP5.59
Rot. Bonds4

About N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine

N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine (PubChem CID 102486097) has the molecular formula C13H17BrF3N3 and a molecular weight of 352.20 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine
PubChem CID102486097
Molecular FormulaC13H17BrF3N3
Molecular Weight352.20 g/mol
Exact Mass351.06
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(/N=N/c1ccc(Br)cc1C(F)(F)F)C(C)C
InChIInChI=1S/C13H17BrF3N3/c1-8(2)20(9(3)4)19-18-12-6-5-10(14)7-11(12)13(15,16)17/h5-9H,1-4H3/b19-18+
InChIKeyIKVRYRALYWCNRX-VHEBQXMUSA-N
XLogP5.59
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.20
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine (CID 102486097) is N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine is CC(C)N(/N=N/c1ccc(Br)cc1C(F)(F)F)C(C)C.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is IKVRYRALYWCNRX-VHEBQXMUSA-N. The full InChI is InChI=1S/C13H17BrF3N3/c1-8(2)20(9(3)4)19-18-12-6-5-10(14)7-11(12)13(15,16)17/h5-9H,1-4H3/b19-18+.
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine?
N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 352.20 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]diazenyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 102486097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).