2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine

C13H7F6N3O2 — CID 141180684

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
SMILESFC(F)(F)c1nc(Cc2ccc3c(c2)OCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C13H7F6N3O2/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)4-6-1-2-7-8(3-6)24-5-23-7/h1-3H,4-5H2
InChIKeyGHTZWNONHKLYKI-UHFFFAOYSA-N
MW351.21 g/mol
LogP3.23
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine

2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine (PubChem CID 141180684) has the molecular formula C13H7F6N3O2 and a molecular weight of 351.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
PubChem CID141180684
Molecular FormulaC13H7F6N3O2
Molecular Weight351.21 g/mol
Exact Mass351.04
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
SMILESFC(F)(F)c1nc(Cc2ccc3c(c2)OCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C13H7F6N3O2/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)4-6-1-2-7-8(3-6)24-5-23-7/h1-3H,4-5H2
InChIKeyGHTZWNONHKLYKI-UHFFFAOYSA-N
XLogP3.23
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 158509577
5-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)pyridine
CID 154715537
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766946
4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine
CID 68951760
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
CID 91734828

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine (CID 141180684) is 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine is FC(F)(F)c1nc(Cc2ccc3c(c2)OCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The InChIKey is GHTZWNONHKLYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6N3O2/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)4-6-1-2-7-8(3-6)24-5-23-7/h1-3H,4-5H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine?
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine has a molecular weight of 351.21 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine is sourced from PubChem (CID 141180684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).