2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid

C20H19Cl3F3N5O3 — CID 162675015

IUPAC2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2ccccc2)N(CCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18Cl3N5O.C2HF3O2/c19-12-9-14(21)15(10-13(12)20)27-8-4-7-26-16(11-5-2-1-3-6-11)24-17(22)25-18(26)23;3-2(4,5)1(6)7/h1-3,5-6,9-10,16H,4,7-8H2,(H4,22,23,24,25);(H,6,7)
InChIKeyLTHGHQBJNWBHOZ-UHFFFAOYSA-N
MW540.76 g/mol
LogP4.69
Rot. Bonds6

About 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid

2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 162675015) has the molecular formula C20H19Cl3F3N5O3 and a molecular weight of 540.76 g/mol. Its IUPAC name is 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID162675015
Molecular FormulaC20H19Cl3F3N5O3
Molecular Weight540.76 g/mol
Exact Mass539.05
IUPAC Name2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2ccccc2)N(CCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18Cl3N5O.C2HF3O2/c19-12-9-14(21)15(10-13(12)20)27-8-4-7-26-16(11-5-2-1-3-6-11)24-17(22)25-18(26)23;3-2(4,5)1(6)7/h1-3,5-6,9-10,16H,4,7-8H2,(H4,22,23,24,25);(H,6,7)
InChIKeyLTHGHQBJNWBHOZ-UHFFFAOYSA-N
XLogP4.69
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid (CID 162675015) is 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid is NC1=NC(c2ccccc2)N(CCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is LTHGHQBJNWBHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N5O.C2HF3O2/c19-12-9-14(21)15(10-13(12)20)27-8-4-7-26-16(11-5-2-1-3-6-11)24-17(22)25-18(26)23;3-2(4,5)1(6)7/h1-3,5-6,9-10,16H,4,7-8H2,(H4,22,23,24,25);(H,6,7).
What are the key properties of 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid?
2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 540.76 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162675015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).