ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate

C12H8BrF4N3O2 — CID 169401234

IUPACethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(Br)ccc(C(F)(F)F)c1F
InChIInChI=1S/C12H8BrF4N3O2/c1-2-22-11(21)10-9(18-20-19-10)7-6(13)4-3-5(8(7)14)12(15,16)17/h3-4H,2H2,1H3,(H,18,19,20)
InChIKeyVXNWDXDRCYLBOA-UHFFFAOYSA-N
MW382.11 g/mol
LogP3.57
Rot. Bonds3

About ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401234) has the molecular formula C12H8BrF4N3O2 and a molecular weight of 382.11 g/mol. Its IUPAC name is ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401234
Molecular FormulaC12H8BrF4N3O2
Molecular Weight382.11 g/mol
Exact Mass380.97
IUPAC Nameethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(Br)ccc(C(F)(F)F)c1F
InChIInChI=1S/C12H8BrF4N3O2/c1-2-22-11(21)10-9(18-20-19-10)7-6(13)4-3-5(8(7)14)12(15,16)17/h3-4H,2H2,1H3,(H,18,19,20)
InChIKeyVXNWDXDRCYLBOA-UHFFFAOYSA-N
XLogP3.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.11
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401910
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169400620
ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate
CID 169401872
ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401838
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401252
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (CID 169401234) is ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1c(Br)ccc(C(F)(F)F)c1F.
What is the InChIKey of ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is VXNWDXDRCYLBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF4N3O2/c1-2-22-11(21)10-9(18-20-19-10)7-6(13)4-3-5(8(7)14)12(15,16)17/h3-4H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 382.11 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).