2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one

C19H21F2NO2 — CID 50949482

IUPAC2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one
SMILESCCC(F)(F)C(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C19H21F2NO2/c1-2-19(20,21)18(24)22-10-9-16(17(23)12-22)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,23H,2,9-10,12H2,1H3/t16-,17+/m0/s1
InChIKeyXUXGLABHQBKAAK-DLBZAZTESA-N
MW333.38 g/mol
LogP3.56
Rot. Bonds3

About 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one

2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one (PubChem CID 50949482) has the molecular formula C19H21F2NO2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one
PubChem CID50949482
Molecular FormulaC19H21F2NO2
Molecular Weight333.38 g/mol
Exact Mass333.15
IUPAC Name2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one
SMILESCCC(F)(F)C(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C19H21F2NO2/c1-2-19(20,21)18(24)22-10-9-16(17(23)12-22)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,23H,2,9-10,12H2,1H3/t16-,17+/m0/s1
InChIKeyXUXGLABHQBKAAK-DLBZAZTESA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one?
The IUPAC name of 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one (CID 50949482) is 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one is CCC(F)(F)C(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one?
The InChIKey is XUXGLABHQBKAAK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21F2NO2/c1-2-19(20,21)18(24)22-10-9-16(17(23)12-22)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,23H,2,9-10,12H2,1H3/t16-,17+/m0/s1.
What are the key properties of 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one?
2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one has a molecular weight of 333.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 50949482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).