1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine

C22H20F4N4O2 — CID 2456166

IUPAC1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine
SMILESFC(F)Oc1ccc(/C=N/c2ccc(-c3nnc4n3CCCCC4)cc2)c(OC(F)F)c1
InChIInChI=1S/C22H20F4N4O2/c23-21(24)31-17-10-7-15(18(12-17)32-22(25)26)13-27-16-8-5-14(6-9-16)20-29-28-19-4-2-1-3-11-30(19)20/h5-10,12-13,21-22H,1-4,11H2/b27-13+
InChIKeyHJRRDHDTRJMWDN-UVHMKAGCSA-N
MW448.42 g/mol
LogP5.62
Rot. Bonds7

About 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine

1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine (PubChem CID 2456166) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine
PubChem CID2456166
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine
SMILESFC(F)Oc1ccc(/C=N/c2ccc(-c3nnc4n3CCCCC4)cc2)c(OC(F)F)c1
InChIInChI=1S/C22H20F4N4O2/c23-21(24)31-17-10-7-15(18(12-17)32-22(25)26)13-27-16-8-5-14(6-9-16)20-29-28-19-4-2-1-3-11-30(19)20/h5-10,12-13,21-22H,1-4,11H2/b27-13+
InChIKeyHJRRDHDTRJMWDN-UVHMKAGCSA-N
XLogP5.62
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine?
The IUPAC name of 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine (CID 2456166) is 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine.
What is the SMILES notation for 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine?
The canonical SMILES for 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine is FC(F)Oc1ccc(/C=N/c2ccc(-c3nnc4n3CCCCC4)cc2)c(OC(F)F)c1.
What is the InChIKey of 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine?
The InChIKey is HJRRDHDTRJMWDN-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c23-21(24)31-17-10-7-15(18(12-17)32-22(25)26)13-27-16-8-5-14(6-9-16)20-29-28-19-4-2-1-3-11-30(19)20/h5-10,12-13,21-22H,1-4,11H2/b27-13+.
What are the key properties of 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine?
1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine has a molecular weight of 448.42 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine is sourced from PubChem (CID 2456166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).