6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C26H25Cl2F3N6O — CID 11421678

IUPAC6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C17H18F3NO.C9H7Cl2N5/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h2-10,16,21H,11-12H2,1H3;1-3H,(H4,12,13,14,16)
InChIKeyKWNBAXBNIGXPAS-UHFFFAOYSA-N
MW565.43 g/mol
LogP6.44
Rot. Bonds7

About 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 11421678) has the molecular formula C26H25Cl2F3N6O and a molecular weight of 565.43 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID11421678
Molecular FormulaC26H25Cl2F3N6O
Molecular Weight565.43 g/mol
Exact Mass564.14
IUPAC Name6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C17H18F3NO.C9H7Cl2N5/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h2-10,16,21H,11-12H2,1H3;1-3H,(H4,12,13,14,16)
InChIKeyKWNBAXBNIGXPAS-UHFFFAOYSA-N
XLogP6.44
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.43
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 11421678) is 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is KWNBAXBNIGXPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO.C9H7Cl2N5/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h2-10,16,21H,11-12H2,1H3;1-3H,(H4,12,13,14,16).
What are the key properties of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 565.43 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 11421678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).