1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one

C9H4BrF4NO — CID 175733343

IUPAC1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one
SMILESO=C1C(F)c2ccc(C(F)(F)F)cc2N1Br
InChIInChI=1S/C9H4BrF4NO/c10-15-6-3-4(9(12,13)14)1-2-5(6)7(11)8(15)16/h1-3,7H
InChIKeyIEEWPKCHPJOMBX-UHFFFAOYSA-N
MW298.03 g/mol
LogP3.37
Rot. Bonds

About 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one

1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one (PubChem CID 175733343) has the molecular formula C9H4BrF4NO and a molecular weight of 298.03 g/mol. Its IUPAC name is 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one.

Molecular Properties

Compound Name1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one
PubChem CID175733343
Molecular FormulaC9H4BrF4NO
Molecular Weight298.03 g/mol
Exact Mass296.94
IUPAC Name1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one
SMILESO=C1C(F)c2ccc(C(F)(F)F)cc2N1Br
InChIInChI=1S/C9H4BrF4NO/c10-15-6-3-4(9(12,13)14)1-2-5(6)7(11)8(15)16/h1-3,7H
InChIKeyIEEWPKCHPJOMBX-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.03
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one?
The IUPAC name of 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one (CID 175733343) is 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one.
What is the SMILES notation for 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one?
The canonical SMILES for 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one is O=C1C(F)c2ccc(C(F)(F)F)cc2N1Br.
What is the InChIKey of 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one?
The InChIKey is IEEWPKCHPJOMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF4NO/c10-15-6-3-4(9(12,13)14)1-2-5(6)7(11)8(15)16/h1-3,7H.
What are the key properties of 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one?
1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one has a molecular weight of 298.03 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one is sourced from PubChem (CID 175733343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).