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

C19H20F3N5O — CID 50939238

IUPAC2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2)N(CCCOc2ccc(C(F)(F)F)cc2)C(N)=N1
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)14-7-9-15(10-8-14)28-12-4-11-27-16(13-5-2-1-3-6-13)25-17(23)26-18(27)24/h1-3,5-10,16H,4,11-12H2,(H4,23,24,25,26)
InChIKeyWKJJUFPXBFWKJQ-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.12
Rot. Bonds6

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

2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 50939238) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine
PubChem CID50939238
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2)N(CCCOc2ccc(C(F)(F)F)cc2)C(N)=N1
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)14-7-9-15(10-8-14)28-12-4-11-27-16(13-5-2-1-3-6-13)25-17(23)26-18(27)24/h1-3,5-10,16H,4,11-12H2,(H4,23,24,25,26)
InChIKeyWKJJUFPXBFWKJQ-UHFFFAOYSA-N
XLogP3.12
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.12
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 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine (CID 50939238) is 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2ccccc2)N(CCCOc2ccc(C(F)(F)F)cc2)C(N)=N1.
What is the InChIKey of 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is WKJJUFPXBFWKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c20-19(21,22)14-7-9-15(10-8-14)28-12-4-11-27-16(13-5-2-1-3-6-13)25-17(23)26-18(27)24/h1-3,5-10,16H,4,11-12H2,(H4,23,24,25,26).
What are the key properties of 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine?
2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 391.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 50939238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).