2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C21H19BrF3N7O — CID 75611620

IUPAC2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(NN=Cc3ccc(Br)cc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H19BrF3N7O/c22-16-6-4-14(5-7-16)13-26-31-19-28-18(29-20(30-19)32-8-10-33-11-9-32)27-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13H,8-11H2,(H2,27,28,29,30,31)
InChIKeyOFLOQSTXPIVAAV-UHFFFAOYSA-N
MW522.33 g/mol
LogP4.68
Rot. Bonds6

About 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 75611620) has the molecular formula C21H19BrF3N7O and a molecular weight of 522.33 g/mol. Its IUPAC name is 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID75611620
Molecular FormulaC21H19BrF3N7O
Molecular Weight522.33 g/mol
Exact Mass521.08
IUPAC Name2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(NN=Cc3ccc(Br)cc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H19BrF3N7O/c22-16-6-4-14(5-7-16)13-26-31-19-28-18(29-20(30-19)32-8-10-33-11-9-32)27-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13H,8-11H2,(H2,27,28,29,30,31)
InChIKeyOFLOQSTXPIVAAV-UHFFFAOYSA-N
XLogP4.68
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.33
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 75611620) is 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)c1cccc(Nc2nc(NN=Cc3ccc(Br)cc3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is OFLOQSTXPIVAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N7O/c22-16-6-4-14(5-7-16)13-26-31-19-28-18(29-20(30-19)32-8-10-33-11-9-32)27-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13H,8-11H2,(H2,27,28,29,30,31).
What are the key properties of 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 522.33 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 75611620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).