3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one

C12H13FO — CID 112679672

IUPAC3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one
SMILESCCC1c2c(F)cccc2C(=O)C1C
InChIInChI=1S/C12H13FO/c1-3-8-7(2)12(14)9-5-4-6-10(13)11(8)9/h4-8H,3H2,1-2H3
InChIKeyKSAWUSCFGGGXBD-UHFFFAOYSA-N
MW192.23 g/mol
LogP3.15
Rot. Bonds1

About 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one

3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one (PubChem CID 112679672) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one
PubChem CID112679672
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one
SMILESCCC1c2c(F)cccc2C(=O)C1C
InChIInChI=1S/C12H13FO/c1-3-8-7(2)12(14)9-5-4-6-10(13)11(8)9/h4-8H,3H2,1-2H3
InChIKeyKSAWUSCFGGGXBD-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one (CID 112679672) is 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one is CCC1c2c(F)cccc2C(=O)C1C.
What is the InChIKey of 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one?
The InChIKey is KSAWUSCFGGGXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO/c1-3-8-7(2)12(14)9-5-4-6-10(13)11(8)9/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one?
3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one has a molecular weight of 192.23 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 112679672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).