2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C10H2Cl2F9N3 — CID 86675636

IUPAC2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILES[N-]=[N+]=Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H2Cl2F9N3/c11-4-1-3(2-5(12)6(4)23-24-22)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-2H
InChIKeyXQQCSNOADUHJFQ-UHFFFAOYSA-N
MW406.04 g/mol
LogP6.86
Rot. Bonds3

About 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 86675636) has the molecular formula C10H2Cl2F9N3 and a molecular weight of 406.04 g/mol. Its IUPAC name is 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID86675636
Molecular FormulaC10H2Cl2F9N3
Molecular Weight406.04 g/mol
Exact Mass404.95
IUPAC Name2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILES[N-]=[N+]=Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H2Cl2F9N3/c11-4-1-3(2-5(12)6(4)23-24-22)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-2H
InChIKeyXQQCSNOADUHJFQ-UHFFFAOYSA-N
XLogP6.86
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.04
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'Perfluorinated_chain', '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-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The IUPAC name of 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 86675636) is 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.
What is the SMILES notation for 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The canonical SMILES for 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is [N-]=[N+]=Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The InChIKey is XQQCSNOADUHJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Cl2F9N3/c11-4-1-3(2-5(12)6(4)23-24-22)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-2H.
What are the key properties of 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 406.04 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 86675636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).