3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine

C12H9BrF3N3O2 — CID 102714008

IUPAC3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(Oc2ccc(OC(F)(F)F)c(Br)c2)nc1C
InChIInChI=1S/C12H9BrF3N3O2/c1-6-7(2)18-19-11(17-6)20-8-3-4-10(9(13)5-8)21-12(14,15)16/h3-5H,1-2H3
InChIKeyRJNXIYWCFUTCDM-UHFFFAOYSA-N
MW364.12 g/mol
LogP3.94
Rot. Bonds3

About 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine

3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine (PubChem CID 102714008) has the molecular formula C12H9BrF3N3O2 and a molecular weight of 364.12 g/mol. Its IUPAC name is 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine
PubChem CID102714008
Molecular FormulaC12H9BrF3N3O2
Molecular Weight364.12 g/mol
Exact Mass362.98
IUPAC Name3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(Oc2ccc(OC(F)(F)F)c(Br)c2)nc1C
InChIInChI=1S/C12H9BrF3N3O2/c1-6-7(2)18-19-11(17-6)20-8-3-4-10(9(13)5-8)21-12(14,15)16/h3-5H,1-2H3
InChIKeyRJNXIYWCFUTCDM-UHFFFAOYSA-N
XLogP3.94
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
CID 105362318
3-(2-Bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
CID 105362319
3-(3-Bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
CID 105362321
3-(5-Bromo-2-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
CID 105362323
3-(5-Bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine
CID 107099288
3-(2-Bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
CID 113707678
3-(4-Bromo-3-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
CID 113707681
3-(5-Bromo-2,3-difluorophenoxy)-5,6-dimethyl-1,2,4-triazine
CID 113917395
3-(2-Bromo-4-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine
CID 114448086
3-(4-Bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine
CID 114448545
3-(3-Bromo-4-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine
CID 114448813
3-(3-Bromo-5-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine
CID 114786437

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine?
The IUPAC name of 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine (CID 102714008) is 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine.
What is the SMILES notation for 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine?
The canonical SMILES for 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine is Cc1nnc(Oc2ccc(OC(F)(F)F)c(Br)c2)nc1C.
What is the InChIKey of 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine?
The InChIKey is RJNXIYWCFUTCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2/c1-6-7(2)18-19-11(17-6)20-8-3-4-10(9(13)5-8)21-12(14,15)16/h3-5H,1-2H3.
What are the key properties of 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine?
3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine has a molecular weight of 364.12 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-5,6-dimethyl-1,2,4-triazine is sourced from PubChem (CID 102714008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).