[3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride

C8H5ClF6N2 — CID 171926685

IUPAC[3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride
SMILES[Cl-].[NH2+]=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F6N2.ClH/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)16-15;/h1-3,15H;1H
InChIKeyWONRADHVAOKVAC-UHFFFAOYSA-N
MW278.58 g/mol
LogP-0.43
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride

[3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride (PubChem CID 171926685) has the molecular formula C8H5ClF6N2 and a molecular weight of 278.58 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride
PubChem CID171926685
Molecular FormulaC8H5ClF6N2
Molecular Weight278.58 g/mol
Exact Mass278.00
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride
SMILES[Cl-].[NH2+]=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F6N2.ClH/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)16-15;/h1-3,15H;1H
InChIKeyWONRADHVAOKVAC-UHFFFAOYSA-N
XLogP-0.43
TPSA37.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.58
LogP ≤ 5-0.43
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride (CID 171926685) is [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride is [Cl-].[NH2+]=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride?
The InChIKey is WONRADHVAOKVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6N2.ClH/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)16-15;/h1-3,15H;1H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride?
[3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride has a molecular weight of 278.58 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]iminoazanium chloride is sourced from PubChem (CID 171926685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).