4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one

C10H4BrF5O3S — CID 122515497

IUPAC4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one
SMILESO=C1c2c(S(=O)(=O)C(F)(F)F)ccc(Br)c2CC1(F)F
InChIInChI=1S/C10H4BrF5O3S/c11-5-1-2-6(20(18,19)10(14,15)16)7-4(5)3-9(12,13)8(7)17/h1-2H,3H2
InChIKeyXPNFCOMNUHUSDY-UHFFFAOYSA-N
MW379.10 g/mol
LogP3.12
Rot. Bonds1

About 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one

4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one (PubChem CID 122515497) has the molecular formula C10H4BrF5O3S and a molecular weight of 379.10 g/mol. Its IUPAC name is 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one.

Molecular Properties

Compound Name4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one
PubChem CID122515497
Molecular FormulaC10H4BrF5O3S
Molecular Weight379.10 g/mol
Exact Mass377.90
IUPAC Name4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one
SMILESO=C1c2c(S(=O)(=O)C(F)(F)F)ccc(Br)c2CC1(F)F
InChIInChI=1S/C10H4BrF5O3S/c11-5-1-2-6(20(18,19)10(14,15)16)7-4(5)3-9(12,13)8(7)17/h1-2H,3H2
InChIKeyXPNFCOMNUHUSDY-UHFFFAOYSA-N
XLogP3.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one?
The IUPAC name of 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one (CID 122515497) is 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one.
What is the SMILES notation for 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one?
The canonical SMILES for 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one is O=C1c2c(S(=O)(=O)C(F)(F)F)ccc(Br)c2CC1(F)F.
What is the InChIKey of 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one?
The InChIKey is XPNFCOMNUHUSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF5O3S/c11-5-1-2-6(20(18,19)10(14,15)16)7-4(5)3-9(12,13)8(7)17/h1-2H,3H2.
What are the key properties of 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one?
4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one has a molecular weight of 379.10 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-3H-inden-1-one is sourced from PubChem (CID 122515497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).