N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane

C13H17FN4 — CID 143348029

IUPACN-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane
SMILESCC.Cc1nc(F)nc(NC2=CC=CCC=C2)n1
InChIInChI=1S/C11H11FN4.C2H6/c1-8-13-10(12)16-11(14-8)15-9-6-4-2-3-5-7-9;1-2/h2,4-7H,3H2,1H3,(H,13,14,15,16);1-2H3
InChIKeyAXXZREMFDZWQML-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.16
Rot. Bonds2

About N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane

N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane (PubChem CID 143348029) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane.

Molecular Properties

Compound NameN-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane
PubChem CID143348029
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC NameN-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane
SMILESCC.Cc1nc(F)nc(NC2=CC=CCC=C2)n1
InChIInChI=1S/C11H11FN4.C2H6/c1-8-13-10(12)16-11(14-8)15-9-6-4-2-3-5-7-9;1-2/h2,4-7H,3H2,1H3,(H,13,14,15,16);1-2H3
InChIKeyAXXZREMFDZWQML-UHFFFAOYSA-N
XLogP3.16
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane?
The IUPAC name of N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane (CID 143348029) is N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane.
What is the SMILES notation for N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane?
The canonical SMILES for N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane is CC.Cc1nc(F)nc(NC2=CC=CCC=C2)n1.
What is the InChIKey of N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane?
The InChIKey is AXXZREMFDZWQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4.C2H6/c1-8-13-10(12)16-11(14-8)15-9-6-4-2-3-5-7-9;1-2/h2,4-7H,3H2,1H3,(H,13,14,15,16);1-2H3.
What are the key properties of N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane?
N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane has a molecular weight of 248.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohepta-1,3,6-trien-1-yl-4-fluoro-6-methyl-1,3,5-triazin-2-amine;ethane is sourced from PubChem (CID 143348029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).