2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C13H14F3N5O — CID 123687689

IUPAC2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(CNc2nc(N)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C13H14F3N5O/c1-8-2-4-9(5-3-8)6-18-11-19-10(17)20-12(21-11)22-7-13(14,15)16/h2-5H,6-7H2,1H3,(H3,17,18,19,20,21)
InChIKeyYOCUYWRJIYXJJP-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.32
Rot. Bonds5

About 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 123687689) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID123687689
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(CNc2nc(N)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C13H14F3N5O/c1-8-2-4-9(5-3-8)6-18-11-19-10(17)20-12(21-11)22-7-13(14,15)16/h2-5H,6-7H2,1H3,(H3,17,18,19,20,21)
InChIKeyYOCUYWRJIYXJJP-UHFFFAOYSA-N
XLogP2.32
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 123687689) is 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is Cc1ccc(CNc2nc(N)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is YOCUYWRJIYXJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-8-2-4-9(5-3-8)6-18-11-19-10(17)20-12(21-11)22-7-13(14,15)16/h2-5H,6-7H2,1H3,(H3,17,18,19,20,21).
What are the key properties of 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 313.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 123687689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).