2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine

C13H11ClF3N3O2 — CID 58039458

IUPAC2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine
SMILESCOc1ccc(Cc2nc(Cl)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C13H11ClF3N3O2/c1-21-9-4-2-8(3-5-9)6-10-18-11(14)20-12(19-10)22-7-13(15,16)17/h2-5H,6-7H2,1H3
InChIKeyBAWWVOHARPXZKD-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.07
Rot. Bonds5

About 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine

2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine (PubChem CID 58039458) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine
PubChem CID58039458
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine
SMILESCOc1ccc(Cc2nc(Cl)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C13H11ClF3N3O2/c1-21-9-4-2-8(3-5-9)6-10-18-11(14)20-12(19-10)22-7-13(15,16)17/h2-5H,6-7H2,1H3
InChIKeyBAWWVOHARPXZKD-UHFFFAOYSA-N
XLogP3.07
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine (CID 58039458) is 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine is COc1ccc(Cc2nc(Cl)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine?
The InChIKey is BAWWVOHARPXZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-21-9-4-2-8(3-5-9)6-10-18-11(14)20-12(19-10)22-7-13(15,16)17/h2-5H,6-7H2,1H3.
What are the key properties of 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine?
2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine has a molecular weight of 333.70 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine is sourced from PubChem (CID 58039458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).