1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one

C11H6Cl2F6N2O — CID 21455794

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one
SMILESCC(=O)C(Cl)(Cl)/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H6Cl2F6N2O/c1-5(22)9(12,13)21-20-8-3-6(10(14,15)16)2-7(4-8)11(17,18)19/h2-4H,1H3/b21-20+
InChIKeyRCCBEMJJLGDYNJ-QZQOTICOSA-N
MW367.08 g/mol
LogP5.53
Rot. Bonds3

About 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one

1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one (PubChem CID 21455794) has the molecular formula C11H6Cl2F6N2O and a molecular weight of 367.08 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one
PubChem CID21455794
Molecular FormulaC11H6Cl2F6N2O
Molecular Weight367.08 g/mol
Exact Mass365.98
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one
SMILESCC(=O)C(Cl)(Cl)/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H6Cl2F6N2O/c1-5(22)9(12,13)21-20-8-3-6(10(14,15)16)2-7(4-8)11(17,18)19/h2-4H,1H3/b21-20+
InChIKeyRCCBEMJJLGDYNJ-QZQOTICOSA-N
XLogP5.53
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.08
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one (CID 21455794) is 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one is CC(=O)C(Cl)(Cl)/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one?
The InChIKey is RCCBEMJJLGDYNJ-QZQOTICOSA-N. The full InChI is InChI=1S/C11H6Cl2F6N2O/c1-5(22)9(12,13)21-20-8-3-6(10(14,15)16)2-7(4-8)11(17,18)19/h2-4H,1H3/b21-20+.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one?
1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one has a molecular weight of 367.08 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-1,1-dichloropropan-2-one is sourced from PubChem (CID 21455794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).