5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one

C13H16FNO — CID 174350325

IUPAC5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one
SMILESCCC(C)c1cc2c(cc1F)C(=O)N(C)C2
InChIInChI=1S/C13H16FNO/c1-4-8(2)10-5-9-7-15(3)13(16)11(9)6-12(10)14/h5-6,8H,4,7H2,1-3H3
InChIKeyMFYUXOCNIYBUMC-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.92
Rot. Bonds2

About 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one

5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one (PubChem CID 174350325) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one
PubChem CID174350325
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one
SMILESCCC(C)c1cc2c(cc1F)C(=O)N(C)C2
InChIInChI=1S/C13H16FNO/c1-4-8(2)10-5-9-7-15(3)13(16)11(9)6-12(10)14/h5-6,8H,4,7H2,1-3H3
InChIKeyMFYUXOCNIYBUMC-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one (CID 174350325) is 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one is CCC(C)c1cc2c(cc1F)C(=O)N(C)C2.
What is the InChIKey of 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one?
The InChIKey is MFYUXOCNIYBUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-8(2)10-5-9-7-15(3)13(16)11(9)6-12(10)14/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one?
5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one has a molecular weight of 221.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-6-fluoro-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 174350325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).