1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone

C10H6BrF3N2O2 — CID 171597936

IUPAC1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone
SMILESCC(=O)n1ncc2cc(OC(F)(F)F)c(Br)cc21
InChIInChI=1S/C10H6BrF3N2O2/c1-5(17)16-8-3-7(11)9(18-10(12,13)14)2-6(8)4-15-16/h2-4H,1H3
InChIKeyNVEIHPGAHITEFK-UHFFFAOYSA-N
MW323.07 g/mol
LogP3.36
Rot. Bonds1

About 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone

1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone (PubChem CID 171597936) has the molecular formula C10H6BrF3N2O2 and a molecular weight of 323.07 g/mol. Its IUPAC name is 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone
PubChem CID171597936
Molecular FormulaC10H6BrF3N2O2
Molecular Weight323.07 g/mol
Exact Mass321.96
IUPAC Name1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone
SMILESCC(=O)n1ncc2cc(OC(F)(F)F)c(Br)cc21
InChIInChI=1S/C10H6BrF3N2O2/c1-5(17)16-8-3-7(11)9(18-10(12,13)14)2-6(8)4-15-16/h2-4H,1H3
InChIKeyNVEIHPGAHITEFK-UHFFFAOYSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.07
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-acetyl-6-bromoindazol-5-yl) acetate
CID 66767123
1-(5-bromoindazol-1-yl)ethanone
CID 15278610
1-(5-bromopyrazolo[3,4-c]pyridin-1-yl)ethanone
CID 72698524
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
tert-butyl N-(1-acetylpyrazolo[3,4-c]pyridin-5-yl)carbamate
CID 76764456
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
1-bromo-5-fluoro-4-iodo-2-(trifluoromethoxy)benzene
CID 171033218
4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
CID 86682805
1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171000680
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone?
The IUPAC name of 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone (CID 171597936) is 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone.
What is the SMILES notation for 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone?
The canonical SMILES for 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone is CC(=O)n1ncc2cc(OC(F)(F)F)c(Br)cc21.
What is the InChIKey of 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone?
The InChIKey is NVEIHPGAHITEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2O2/c1-5(17)16-8-3-7(11)9(18-10(12,13)14)2-6(8)4-15-16/h2-4H,1H3.
What are the key properties of 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone?
1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone has a molecular weight of 323.07 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-5-(trifluoromethoxy)indazol-1-yl]ethanone is sourced from PubChem (CID 171597936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).