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

C18H18Cl2FN5O — CID 50939499

IUPAC1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2F)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C18H18Cl2FN5O/c19-13-7-6-11(10-14(13)20)27-9-3-8-26-16(24-17(22)25-18(26)23)12-4-1-2-5-15(12)21/h1-2,4-7,10,16H,3,8-9H2,(H4,22,23,24,25)
InChIKeyJSWMFKSBPWBDSO-UHFFFAOYSA-N
MW410.28 g/mol
LogP3.55
Rot. Bonds6

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

1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine (PubChem CID 50939499) has the molecular formula C18H18Cl2FN5O and a molecular weight of 410.28 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine
PubChem CID50939499
Molecular FormulaC18H18Cl2FN5O
Molecular Weight410.28 g/mol
Exact Mass409.09
IUPAC Name1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2F)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C18H18Cl2FN5O/c19-13-7-6-11(10-14(13)20)27-9-3-8-26-16(24-17(22)25-18(26)23)12-4-1-2-5-15(12)21/h1-2,4-7,10,16H,3,8-9H2,(H4,22,23,24,25)
InChIKeyJSWMFKSBPWBDSO-UHFFFAOYSA-N
XLogP3.55
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.55
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-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine (CID 50939499) is 1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2ccccc2F)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1.
What is the InChIKey of 1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is JSWMFKSBPWBDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN5O/c19-13-7-6-11(10-14(13)20)27-9-3-8-26-16(24-17(22)25-18(26)23)12-4-1-2-5-15(12)21/h1-2,4-7,10,16H,3,8-9H2,(H4,22,23,24,25).
What are the key properties of 1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine?
1-[3-(3,4-dichlorophenoxy)propyl]-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 410.28 g/mol, XLogP of 3.55, 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-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 50939499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).