4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one

C10H5BrF4O3S — CID 156859408

IUPAC4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one
SMILESO=C1c2c(S(=O)(=O)C(F)(F)F)ccc(Br)c2CC1F
InChIInChI=1S/C10H5BrF4O3S/c11-5-1-2-7(19(17,18)10(13,14)15)8-4(5)3-6(12)9(8)16/h1-2,6H,3H2
InChIKeyMACXXHIETQYXCF-UHFFFAOYSA-N
MW361.11 g/mol
LogP2.82
Rot. Bonds1

About 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one

4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one (PubChem CID 156859408) has the molecular formula C10H5BrF4O3S and a molecular weight of 361.11 g/mol. Its IUPAC name is 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one
PubChem CID156859408
Molecular FormulaC10H5BrF4O3S
Molecular Weight361.11 g/mol
Exact Mass359.91
IUPAC Name4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one
SMILESO=C1c2c(S(=O)(=O)C(F)(F)F)ccc(Br)c2CC1F
InChIInChI=1S/C10H5BrF4O3S/c11-5-1-2-7(19(17,18)10(13,14)15)8-4(5)3-6(12)9(8)16/h1-2,6H,3H2
InChIKeyMACXXHIETQYXCF-UHFFFAOYSA-N
XLogP2.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one?
The IUPAC name of 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one (CID 156859408) is 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one is O=C1c2c(S(=O)(=O)C(F)(F)F)ccc(Br)c2CC1F.
What is the InChIKey of 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one?
The InChIKey is MACXXHIETQYXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF4O3S/c11-5-1-2-7(19(17,18)10(13,14)15)8-4(5)3-6(12)9(8)16/h1-2,6H,3H2.
What are the key properties of 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one?
4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one has a molecular weight of 361.11 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 156859408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).