2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine

C16H8Cl2F6N2 — CID 11223688

IUPAC2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine
SMILESFC(F)(F)C(=N\c1ccc(Cl)cc1)/C(=N/c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H8Cl2F6N2/c17-9-1-5-11(6-2-9)25-13(15(19,20)21)14(16(22,23)24)26-12-7-3-10(18)4-8-12/h1-8H/b25-13-,26-14-
InChIKeyCOQANNBIUXCKTM-WFBNZKAHSA-N
MW413.15 g/mol
LogP6.96
Rot. Bonds3

About 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine

2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine (PubChem CID 11223688) has the molecular formula C16H8Cl2F6N2 and a molecular weight of 413.15 g/mol. Its IUPAC name is 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine
PubChem CID11223688
Molecular FormulaC16H8Cl2F6N2
Molecular Weight413.15 g/mol
Exact Mass412.00
IUPAC Name2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine
SMILESFC(F)(F)C(=N\c1ccc(Cl)cc1)/C(=N/c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H8Cl2F6N2/c17-9-1-5-11(6-2-9)25-13(15(19,20)21)14(16(22,23)24)26-12-7-3-10(18)4-8-12/h1-8H/b25-13-,26-14-
InChIKeyCOQANNBIUXCKTM-WFBNZKAHSA-N
XLogP6.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine (CID 11223688) is 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine is FC(F)(F)C(=N\c1ccc(Cl)cc1)/C(=N/c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine?
The InChIKey is COQANNBIUXCKTM-WFBNZKAHSA-N. The full InChI is InChI=1S/C16H8Cl2F6N2/c17-9-1-5-11(6-2-9)25-13(15(19,20)21)14(16(22,23)24)26-12-7-3-10(18)4-8-12/h1-8H/b25-13-,26-14-.
What are the key properties of 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine?
2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine has a molecular weight of 413.15 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diimine is sourced from PubChem (CID 11223688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).