1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone

C9H16FNO — CID 177059583

IUPAC1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@@]1(F)CNCC(C)(C)C1
InChIInChI=1S/C9H16FNO/c1-7(12)9(10)4-8(2,3)5-11-6-9/h11H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyPBVYMBJKTBSRDC-VIFPVBQESA-N
MW173.23 g/mol
LogP1.30
Rot. Bonds1

About 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone

1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone (PubChem CID 177059583) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone
PubChem CID177059583
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@@]1(F)CNCC(C)(C)C1
InChIInChI=1S/C9H16FNO/c1-7(12)9(10)4-8(2,3)5-11-6-9/h11H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyPBVYMBJKTBSRDC-VIFPVBQESA-N
XLogP1.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone (CID 177059583) is 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone is CC(=O)[C@@]1(F)CNCC(C)(C)C1.
What is the InChIKey of 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone?
The InChIKey is PBVYMBJKTBSRDC-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16FNO/c1-7(12)9(10)4-8(2,3)5-11-6-9/h11H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone?
1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone has a molecular weight of 173.23 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone is sourced from PubChem (CID 177059583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).