1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone

C11H17F4NO — CID 134827892

IUPAC1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCCC[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C11H17F4NO/c1-2-3-4-8-5-6-16(7-9(8)12)10(17)11(13,14)15/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyYHJHFQRUVFVTRH-BDAKNGLRSA-N
MW255.25 g/mol
LogP2.93
Rot. Bonds3

About 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone

1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 134827892) has the molecular formula C11H17F4NO and a molecular weight of 255.25 g/mol. Its IUPAC name is 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID134827892
Molecular FormulaC11H17F4NO
Molecular Weight255.25 g/mol
Exact Mass255.12
IUPAC Name1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCCC[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C11H17F4NO/c1-2-3-4-8-5-6-16(7-9(8)12)10(17)11(13,14)15/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyYHJHFQRUVFVTRH-BDAKNGLRSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,2-Trifluoro-1-(cis-3-fluoro-4,5-dimethylpiperidin-1-yl)ethan-1-one
CID 134827889
2,2,2-Trifluoro-1-(cis-3-fluoro-5-methylpiperidin-1-yl)ethan-1-one
CID 134827930
Heptafluorobutanamide, N,N-bis(2-ethylhexyl)-
CID 532978
Pentafluoropropanamide, N,N-bis(2-ethylhexyl)-
CID 533202
Propylhexedrine N-TFA
CID 91752759
2-Fluoro-1-(4-methylpiperidin-1-yl)ethanone
CID 45080727
N-ethyl-2-propyl-N-(trifluoromethyl)pentanamide
CID 44550873
2,2,2-Trifluoro-1-(4-fluoro-4-methylpiperidin-1-yl)ethanone
CID 101850279
N,N'-di-trifluoroacetyl-4,4'-bipiperidine
CID 123597757
1-(cis-3,5-Difluoro-4-methylpiperidin-1-yl)-2,2,2-trifluoroethan-1-one
CID 134827912
2,2,2-Trifluoro-1-(cis-4-fluoro-3-methylpiperidin-1-yl)ethan-1-one
CID 134827923
2,2,2-Trifluoro-1-(cis-3-fluoro-4-methylpiperidin-1-yl)ethan-1-one
CID 134827931

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone (CID 134827892) is 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone is CCCC[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1F.
What is the InChIKey of 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YHJHFQRUVFVTRH-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H17F4NO/c1-2-3-4-8-5-6-16(7-9(8)12)10(17)11(13,14)15/h8-9H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone?
1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 255.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-butyl-3-fluoropiperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 134827892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).