3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one

C16H19F2NO2 — CID 123803790

IUPAC3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CC(O)C1)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C16H19F2NO2/c1-9(4-16(21)19-7-11(20)8-19)12-3-2-10-5-14(17)15(18)6-13(10)12/h5-6,9,11-12,20H,2-4,7-8H2,1H3
InChIKeyLUJACJSGDVDEQB-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.22
Rot. Bonds3

About 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one

3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one (PubChem CID 123803790) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one
PubChem CID123803790
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CC(O)C1)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C16H19F2NO2/c1-9(4-16(21)19-7-11(20)8-19)12-3-2-10-5-14(17)15(18)6-13(10)12/h5-6,9,11-12,20H,2-4,7-8H2,1H3
InChIKeyLUJACJSGDVDEQB-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123796248
5,6-difluoro-1-propan-2-yl-2,3-dihydro-1H-indene
CID 22975342
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 123942977
3-amino-N-(azetidin-3-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanamide
CID 123815866
1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide
CID 123570125
1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-pyrrolidin-1-ylpropan-1-amine
CID 123144734
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63832597
6-fluoro-3-propan-2-yl-2,3-dihydro-1H-inden-5-amine
CID 166533995
tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 123876277
methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate
CID 123805842
2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 123438778
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The IUPAC name of 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one (CID 123803790) is 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one.
What is the SMILES notation for 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The canonical SMILES for 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one is CC(CC(=O)N1CC(O)C1)C1CCc2cc(F)c(F)cc21.
What is the InChIKey of 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The InChIKey is LUJACJSGDVDEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-9(4-16(21)19-7-11(20)8-19)12-3-2-10-5-14(17)15(18)6-13(10)12/h5-6,9,11-12,20H,2-4,7-8H2,1H3.
What are the key properties of 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one?
3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one has a molecular weight of 295.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one is sourced from PubChem (CID 123803790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).