4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane

C17H24ClF3N4O — CID 143835265

IUPAC4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane
SMILESCC.CC.Cc1ccc(CNc2nc(Cl)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C13H12ClF3N4O.2C2H6/c1-8-2-4-9(5-3-8)6-18-11-19-10(14)20-12(21-11)22-7-13(15,16)17;2*1-2/h2-5H,6-7H2,1H3,(H,18,19,20,21);2*1-2H3
InChIKeyLCOMQIAFPSXJJP-UHFFFAOYSA-N
MW392.85 g/mol
LogP5.44
Rot. Bonds5

About 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane

4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane (PubChem CID 143835265) has the molecular formula C17H24ClF3N4O and a molecular weight of 392.85 g/mol. Its IUPAC name is 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane.

Molecular Properties

Compound Name4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane
PubChem CID143835265
Molecular FormulaC17H24ClF3N4O
Molecular Weight392.85 g/mol
Exact Mass392.16
IUPAC Name4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane
SMILESCC.CC.Cc1ccc(CNc2nc(Cl)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C13H12ClF3N4O.2C2H6/c1-8-2-4-9(5-3-8)6-18-11-19-10(14)20-12(21-11)22-7-13(15,16)17;2*1-2/h2-5H,6-7H2,1H3,(H,18,19,20,21);2*1-2H3
InChIKeyLCOMQIAFPSXJJP-UHFFFAOYSA-N
XLogP5.44
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.85
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane?
The IUPAC name of 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane (CID 143835265) is 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane.
What is the SMILES notation for 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane?
The canonical SMILES for 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane is CC.CC.Cc1ccc(CNc2nc(Cl)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane?
The InChIKey is LCOMQIAFPSXJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O.2C2H6/c1-8-2-4-9(5-3-8)6-18-11-19-10(14)20-12(21-11)22-7-13(15,16)17;2*1-2/h2-5H,6-7H2,1H3,(H,18,19,20,21);2*1-2H3.
What are the key properties of 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane?
4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane has a molecular weight of 392.85 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;ethane is sourced from PubChem (CID 143835265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).