1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride

C19H20Cl2F3N5O — CID 50939368

IUPAC1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride
SMILESCl.NC1=NC(c2ccccc2C(F)(F)F)N(CCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C19H19ClF3N5O.ClH/c20-12-6-8-13(9-7-12)29-11-3-10-28-16(26-17(24)27-18(28)25)14-4-1-2-5-15(14)19(21,22)23;/h1-2,4-9,16H,3,10-11H2,(H4,24,25,26,27);1H
InChIKeyOGKDNHHXWNWMAQ-UHFFFAOYSA-N
MW462.30 g/mol
LogP4.19
Rot. Bonds6

About 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride

1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride (PubChem CID 50939368) has the molecular formula C19H20Cl2F3N5O and a molecular weight of 462.30 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride
PubChem CID50939368
Molecular FormulaC19H20Cl2F3N5O
Molecular Weight462.30 g/mol
Exact Mass461.10
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride
SMILESCl.NC1=NC(c2ccccc2C(F)(F)F)N(CCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C19H19ClF3N5O.ClH/c20-12-6-8-13(9-7-12)29-11-3-10-28-16(26-17(24)27-18(28)25)14-4-1-2-5-15(14)19(21,22)23;/h1-2,4-9,16H,3,10-11H2,(H4,24,25,26,27);1H
InChIKeyOGKDNHHXWNWMAQ-UHFFFAOYSA-N
XLogP4.19
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.19
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-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride (CID 50939368) is 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride is Cl.NC1=NC(c2ccccc2C(F)(F)F)N(CCCOc2ccc(Cl)cc2)C(N)=N1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The InChIKey is OGKDNHHXWNWMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O.ClH/c20-12-6-8-13(9-7-12)29-11-3-10-28-16(26-17(24)27-18(28)25)14-4-1-2-5-15(14)19(21,22)23;/h1-2,4-9,16H,3,10-11H2,(H4,24,25,26,27);1H.
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride has a molecular weight of 462.30 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine;hydrochloride is sourced from PubChem (CID 50939368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).