2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene

C15H16F3N3 — CID 3590373

IUPAC2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCC1=NC2(CCNCC2)N=C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3/c1-10-13(21-14(20-10)5-7-19-8-6-14)11-3-2-4-12(9-11)15(16,17)18/h2-4,9,19H,5-8H2,1H3
InChIKeyIUJYTTBAJYBCOY-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.05
Rot. Bonds1

About 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene

2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene (PubChem CID 3590373) has the molecular formula C15H16F3N3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene.

Molecular Properties

Compound Name2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
PubChem CID3590373
Molecular FormulaC15H16F3N3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCC1=NC2(CCNCC2)N=C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3/c1-10-13(21-14(20-10)5-7-19-8-6-14)11-3-2-4-12(9-11)15(16,17)18/h2-4,9,19H,5-8H2,1H3
InChIKeyIUJYTTBAJYBCOY-UHFFFAOYSA-N
XLogP3.05
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The IUPAC name of 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene (CID 3590373) is 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene.
What is the SMILES notation for 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The canonical SMILES for 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene is CC1=NC2(CCNCC2)N=C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The InChIKey is IUJYTTBAJYBCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3/c1-10-13(21-14(20-10)5-7-19-8-6-14)11-3-2-4-12(9-11)15(16,17)18/h2-4,9,19H,5-8H2,1H3.
What are the key properties of 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene?
2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene has a molecular weight of 295.31 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene is sourced from PubChem (CID 3590373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).