2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine

C18H14F6N2 — CID 20647691

IUPAC2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1ccccc1C(F)(F)F)/C(C)=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F6N2/c1-11(25-15-9-5-3-7-13(15)17(19,20)21)12(2)26-16-10-6-4-8-14(16)18(22,23)24/h3-10H,1-2H3/b25-11+,26-12+
InChIKeyWPQJHEYRELZHGR-KOZSXFMUSA-N
MW372.31 g/mol
LogP6.61
Rot. Bonds3

About 2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine

2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine (PubChem CID 20647691) has the molecular formula C18H14F6N2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine
PubChem CID20647691
Molecular FormulaC18H14F6N2
Molecular Weight372.31 g/mol
Exact Mass372.11
IUPAC Name2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1ccccc1C(F)(F)F)/C(C)=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F6N2/c1-11(25-15-9-5-3-7-13(15)17(19,20)21)12(2)26-16-10-6-4-8-14(16)18(22,23)24/h3-10H,1-2H3/b25-11+,26-12+
InChIKeyWPQJHEYRELZHGR-KOZSXFMUSA-N
XLogP6.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.31
LogP ≤ 56.61
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[2-(trifluoromethyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine (CID 20647691) is 2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine is CC(=N\c1ccccc1C(F)(F)F)/C(C)=N/c1ccccc1C(F)(F)F.
What is the InChIKey of 2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine?
The InChIKey is WPQJHEYRELZHGR-KOZSXFMUSA-N. The full InChI is InChI=1S/C18H14F6N2/c1-11(25-15-9-5-3-7-13(15)17(19,20)21)12(2)26-16-10-6-4-8-14(16)18(22,23)24/h3-10H,1-2H3/b25-11+,26-12+.
What are the key properties of 2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[2-(trifluoromethyl)phenyl]butane-2,3-diimine has a molecular weight of 372.31 g/mol, XLogP of 6.61, 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[2-(trifluoromethyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 20647691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).