4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

C23H22F5N7O2 — CID 123356804

IUPAC4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)Cc1ccc(C/N=N/c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H22F5N7O2/c24-19(25)13-15-1-3-16(4-2-15)14-29-34-21-31-20(32-22(33-21)35-9-11-36-12-10-35)30-17-5-7-18(8-6-17)37-23(26,27)28/h1-8,19H,9-14H2,(H,30,31,32,33)/b34-29+
InChIKeyRRMBMXHWNGEXBD-RIHQVDFKSA-N
MW523.47 g/mol
LogP5.44
Rot. Bonds9

About 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (PubChem CID 123356804) has the molecular formula C23H22F5N7O2 and a molecular weight of 523.47 g/mol. Its IUPAC name is 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
PubChem CID123356804
Molecular FormulaC23H22F5N7O2
Molecular Weight523.47 g/mol
Exact Mass523.18
IUPAC Name4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)Cc1ccc(C/N=N/c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H22F5N7O2/c24-19(25)13-15-1-3-16(4-2-15)14-29-34-21-31-20(32-22(33-21)35-9-11-36-12-10-35)30-17-5-7-18(8-6-17)37-23(26,27)28/h1-8,19H,9-14H2,(H,30,31,32,33)/b34-29+
InChIKeyRRMBMXHWNGEXBD-RIHQVDFKSA-N
XLogP5.44
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (CID 123356804) is 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is FC(F)Cc1ccc(C/N=N/c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is RRMBMXHWNGEXBD-RIHQVDFKSA-N. The full InChI is InChI=1S/C23H22F5N7O2/c24-19(25)13-15-1-3-16(4-2-15)14-29-34-21-31-20(32-22(33-21)35-9-11-36-12-10-35)30-17-5-7-18(8-6-17)37-23(26,27)28/h1-8,19H,9-14H2,(H,30,31,32,33)/b34-29+.
What are the key properties of 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 523.47 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123356804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).