1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride

C18H19Cl3FN5O — CID 50939492

IUPAC1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride
SMILESCl.NC1=NC(c2ccc(F)cc2)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C18H18Cl2FN5O.ClH/c19-14-7-6-13(10-15(14)20)27-9-1-8-26-16(24-17(22)25-18(26)23)11-2-4-12(21)5-3-11;/h2-7,10,16H,1,8-9H2,(H4,22,23,24,25);1H
InChIKeyNGTYHTJXWSJMKG-UHFFFAOYSA-N
MW446.74 g/mol
LogP3.97
Rot. Bonds6

About 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride

1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride (PubChem CID 50939492) has the molecular formula C18H19Cl3FN5O and a molecular weight of 446.74 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride
PubChem CID50939492
Molecular FormulaC18H19Cl3FN5O
Molecular Weight446.74 g/mol
Exact Mass445.06
IUPAC Name1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride
SMILESCl.NC1=NC(c2ccc(F)cc2)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C18H18Cl2FN5O.ClH/c19-14-7-6-13(10-15(14)20)27-9-1-8-26-16(24-17(22)25-18(26)23)11-2-4-12(21)5-3-11;/h2-7,10,16H,1,8-9H2,(H4,22,23,24,25);1H
InChIKeyNGTYHTJXWSJMKG-UHFFFAOYSA-N
XLogP3.97
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.74
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The IUPAC name of 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride (CID 50939492) is 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride.
What is the SMILES notation for 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The canonical SMILES for 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride is Cl.NC1=NC(c2ccc(F)cc2)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1.
What is the InChIKey of 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The InChIKey is NGTYHTJXWSJMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN5O.ClH/c19-14-7-6-13(10-15(14)20)27-9-1-8-26-16(24-17(22)25-18(26)23)11-2-4-12(21)5-3-11;/h2-7,10,16H,1,8-9H2,(H4,22,23,24,25);1H.
What are the key properties of 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride has a molecular weight of 446.74 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenoxy)propyl]-2-(4-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride is sourced from PubChem (CID 50939492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).