5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one

C16H19FO2 — CID 102386673

IUPAC5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one
SMILESCCCC1(CCC(C)=O)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C16H19FO2/c1-3-7-16(8-6-11(2)18)10-12-9-13(17)4-5-14(12)15(16)19/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyKGIGYYAVXJRLRB-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.72
Rot. Bonds5

About 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one

5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one (PubChem CID 102386673) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one.

Molecular Properties

Compound Name5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one
PubChem CID102386673
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one
SMILESCCCC1(CCC(C)=O)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C16H19FO2/c1-3-7-16(8-6-11(2)18)10-12-9-13(17)4-5-14(12)15(16)19/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyKGIGYYAVXJRLRB-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one?
The IUPAC name of 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one (CID 102386673) is 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one.
What is the SMILES notation for 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one?
The canonical SMILES for 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one is CCCC1(CCC(C)=O)Cc2cc(F)ccc2C1=O.
What is the InChIKey of 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one?
The InChIKey is KGIGYYAVXJRLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2/c1-3-7-16(8-6-11(2)18)10-12-9-13(17)4-5-14(12)15(16)19/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one?
5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one has a molecular weight of 262.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one is sourced from PubChem (CID 102386673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).