(E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine

C14H17F4N3O2 — CID 6902503

IUPAC(E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2ccc(OC(F)F)cc2OC(F)F)CC1
InChIInChI=1S/C14H17F4N3O2/c1-20-4-6-21(7-5-20)19-9-10-2-3-11(22-13(15)16)8-12(10)23-14(17)18/h2-3,8-9,13-14H,4-7H2,1H3/b19-9+
InChIKeyQFSQASTVMWDQOU-DJKKODMXSA-N
MW335.30 g/mol
LogP2.47
Rot. Bonds6

About (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 6902503) has the molecular formula C14H17F4N3O2 and a molecular weight of 335.30 g/mol. Its IUPAC name is (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID6902503
Molecular FormulaC14H17F4N3O2
Molecular Weight335.30 g/mol
Exact Mass335.13
IUPAC Name(E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2ccc(OC(F)F)cc2OC(F)F)CC1
InChIInChI=1S/C14H17F4N3O2/c1-20-4-6-21(7-5-20)19-9-10-2-3-11(22-13(15)16)8-12(10)23-14(17)18/h2-3,8-9,13-14H,4-7H2,1H3/b19-9+
InChIKeyQFSQASTVMWDQOU-DJKKODMXSA-N
XLogP2.47
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine (CID 6902503) is (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine is CN1CCN(/N=C/c2ccc(OC(F)F)cc2OC(F)F)CC1.
What is the InChIKey of (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is QFSQASTVMWDQOU-DJKKODMXSA-N. The full InChI is InChI=1S/C14H17F4N3O2/c1-20-4-6-21(7-5-20)19-9-10-2-3-11(22-13(15)16)8-12(10)23-14(17)18/h2-3,8-9,13-14H,4-7H2,1H3/b19-9+.
What are the key properties of (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 335.30 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(difluoromethoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 6902503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).