4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one

C12H13FO2 — CID 71187917

IUPAC4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one
SMILESCc1cc(F)c2c(c1O)C(=O)C(C)(C)C2
InChIInChI=1S/C12H13FO2/c1-6-4-8(13)7-5-12(2,3)11(15)9(7)10(6)14/h4,14H,5H2,1-3H3
InChIKeyJXEHJLQCEJLGOO-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.60
Rot. Bonds

About 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one

4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one (PubChem CID 71187917) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one.

Molecular Properties

Compound Name4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one
PubChem CID71187917
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one
SMILESCc1cc(F)c2c(c1O)C(=O)C(C)(C)C2
InChIInChI=1S/C12H13FO2/c1-6-4-8(13)7-5-12(2,3)11(15)9(7)10(6)14/h4,14H,5H2,1-3H3
InChIKeyJXEHJLQCEJLGOO-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one?
The IUPAC name of 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one (CID 71187917) is 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one.
What is the SMILES notation for 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one?
The canonical SMILES for 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one is Cc1cc(F)c2c(c1O)C(=O)C(C)(C)C2.
What is the InChIKey of 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one?
The InChIKey is JXEHJLQCEJLGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-6-4-8(13)7-5-12(2,3)11(15)9(7)10(6)14/h4,14H,5H2,1-3H3.
What are the key properties of 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one?
4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one has a molecular weight of 208.23 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-hydroxy-2,2,6-trimethyl-3H-inden-1-one is sourced from PubChem (CID 71187917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).