2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene

C7HCl3F3N3O — CID 150171666

IUPAC2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene
SMILES[N-]=[N+]=Nc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C7HCl3F3N3O/c8-2-1-3(17-7(11,12)13)4(9)5(10)6(2)15-16-14/h1H
InChIKeyFJOBUMWIZCVHNO-UHFFFAOYSA-N
MW306.46 g/mol
LogP5.49
Rot. Bonds2

About 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene

2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene (PubChem CID 150171666) has the molecular formula C7HCl3F3N3O and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene
PubChem CID150171666
Molecular FormulaC7HCl3F3N3O
Molecular Weight306.46 g/mol
Exact Mass304.91
IUPAC Name2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene
SMILES[N-]=[N+]=Nc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C7HCl3F3N3O/c8-2-1-3(17-7(11,12)13)4(9)5(10)6(2)15-16-14/h1H
InChIKeyFJOBUMWIZCVHNO-UHFFFAOYSA-N
XLogP5.49
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene?
The IUPAC name of 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene (CID 150171666) is 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene?
The canonical SMILES for 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene is [N-]=[N+]=Nc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene?
The InChIKey is FJOBUMWIZCVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl3F3N3O/c8-2-1-3(17-7(11,12)13)4(9)5(10)6(2)15-16-14/h1H.
What are the key properties of 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene?
2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene has a molecular weight of 306.46 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 150171666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).