2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one

C9H12F5NO2 — CID 114037853

IUPAC2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(N1CCCC(CO)C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO2/c10-8(11,9(12,13)14)7(17)15-3-1-2-6(4-15)5-16/h6,16H,1-5H2
InChIKeyHJCPUWDEMOQFBP-UHFFFAOYSA-N
MW261.19 g/mol
LogP1.41
Rot. Bonds2

About 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one

2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 114037853) has the molecular formula C9H12F5NO2 and a molecular weight of 261.19 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID114037853
Molecular FormulaC9H12F5NO2
Molecular Weight261.19 g/mol
Exact Mass261.08
IUPAC Name2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(N1CCCC(CO)C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO2/c10-8(11,9(12,13)14)7(17)15-3-1-2-6(4-15)5-16/h6,16H,1-5H2
InChIKeyHJCPUWDEMOQFBP-UHFFFAOYSA-N
XLogP1.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43422447
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
2,2,3,3,3-pentafluoro-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114038248
1-(3-ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 95013458
(3R)-3-(hydroxymethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 99773486
2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 60848400
2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid
CID 94539611
methyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 20598102
methyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 121340788
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
cyclopropyl-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 43589536

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 114037853) is 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one is O=C(N1CCCC(CO)C1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is HJCPUWDEMOQFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO2/c10-8(11,9(12,13)14)7(17)15-3-1-2-6(4-15)5-16/h6,16H,1-5H2.
What are the key properties of 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 261.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 114037853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).