3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate

C9H6Cl3F6N2P — CID 14033018

IUPAC3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate
SMILESCc1cc([N+]#N)cc(C(Cl)=C(Cl)Cl)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H6Cl3N2.F6P/c1-5-2-6(8(10)9(11)12)4-7(3-5)14-13;1-7(2,3,4,5)6/h2-4H,1H3;/q+1;-1
InChIKeyLOWNGQBFOZBRTB-UHFFFAOYSA-N
MW393.48 g/mol
LogP8.20
Rot. Bonds1

About 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate

3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate (PubChem CID 14033018) has the molecular formula C9H6Cl3F6N2P and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate.

Molecular Properties

Compound Name3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate
PubChem CID14033018
Molecular FormulaC9H6Cl3F6N2P
Molecular Weight393.48 g/mol
Exact Mass391.92
IUPAC Name3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate
SMILESCc1cc([N+]#N)cc(C(Cl)=C(Cl)Cl)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H6Cl3N2.F6P/c1-5-2-6(8(10)9(11)12)4-7(3-5)14-13;1-7(2,3,4,5)6/h2-4H,1H3;/q+1;-1
InChIKeyLOWNGQBFOZBRTB-UHFFFAOYSA-N
XLogP8.20
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Benzenediazonium, 3,5-bis(trifluoromethyl)-
CID 122454
3,5-Dimethylbenzenediazonium tetrafluoroborate
CID 12374795
1-[[3,5-Bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one
CID 21455794
1-Azido-3-methyl-5-(trifluoromethyl)benzene
CID 89331140
1-Azido-2-fluoro-3-methyl-5-(trifluoromethyl)benzene
CID 150818639
5-Azido-2-fluoro-1-methyl-3-(trifluoromethyl)benzene
CID 150211885
2,2,2-Trifluoro-N-[3-methyl-5-(trifluoromethyl)phenyl]acetimidoyl Chloride
CID 168480724
[3,5-Bis(trifluoromethyl)phenyl]iminoazanium chloride
CID 171926685
3,5-Dimethylbenzenediazonium
CID 12374793
3,5-Dimethylbenzenediazonium chloride
CID 12495070
3-Methyl-5-(trichlorovinyl)Aniline
CID 14033017
3-Methyl-5-(1,2,2-trichloroethenyl)benzenediazonium
CID 14033019

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate?
The IUPAC name of 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate (CID 14033018) is 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate.
What is the SMILES notation for 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate?
The canonical SMILES for 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate is Cc1cc([N+]#N)cc(C(Cl)=C(Cl)Cl)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate?
The InChIKey is LOWNGQBFOZBRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3N2.F6P/c1-5-2-6(8(10)9(11)12)4-7(3-5)14-13;1-7(2,3,4,5)6/h2-4H,1H3;/q+1;-1.
What are the key properties of 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate?
3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate has a molecular weight of 393.48 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium hexafluorophosphate is sourced from PubChem (CID 14033018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).