3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine

C12H12F5N — CID 90697244

IUPAC3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine
SMILESFc1c(F)c(F)c(CC2CCCNC2)c(F)c1F
InChIInChI=1S/C12H12F5N/c13-8-7(4-6-2-1-3-18-5-6)9(14)11(16)12(17)10(8)15/h6,18H,1-5H2
InChIKeyXYDUJJHNSOIJMU-UHFFFAOYSA-N
MW265.22 g/mol
LogP2.92
Rot. Bonds2

About 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine

3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine (PubChem CID 90697244) has the molecular formula C12H12F5N and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine
PubChem CID90697244
Molecular FormulaC12H12F5N
Molecular Weight265.22 g/mol
Exact Mass265.09
IUPAC Name3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine
SMILESFc1c(F)c(F)c(CC2CCCNC2)c(F)c1F
InChIInChI=1S/C12H12F5N/c13-8-7(4-6-2-1-3-18-5-6)9(14)11(16)12(17)10(8)15/h6,18H,1-5H2
InChIKeyXYDUJJHNSOIJMU-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine
CID 117118055
2-fluoro-3-(piperidin-3-ylmethyl)benzene-1,4-diol
CID 84790076
3-[(4-chloro-2,6-difluorophenyl)methyl]piperidine
CID 84802944
4-bromo-2-fluoro-3-(piperidin-3-ylmethyl)phenol
CID 84814289
4-fluoro-3-(piperidin-3-ylmethyl)benzene-1,2-diol
CID 117323650
2-bromo-4-fluoro-3-(piperidin-3-ylmethyl)phenol
CID 84814288
3-[(2,3-difluoro-4-methylphenyl)methyl]piperidine
CID 84790249
3-[(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidine
CID 117385746
2-fluoro-4-methoxy-3-(piperidin-3-ylmethyl)phenol
CID 84799633
3-[(2-bromo-3,4-difluorophenyl)methyl]piperidine
CID 84814784
3-[(2-fluoro-3,5-dimethylphenyl)methyl]piperidine
CID 84788111
3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine
CID 117460257

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine?
The IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine (CID 90697244) is 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine.
What is the SMILES notation for 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine?
The canonical SMILES for 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine is Fc1c(F)c(F)c(CC2CCCNC2)c(F)c1F.
What is the InChIKey of 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine?
The InChIKey is XYDUJJHNSOIJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N/c13-8-7(4-6-2-1-3-18-5-6)9(14)11(16)12(17)10(8)15/h6,18H,1-5H2.
What are the key properties of 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine?
3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine has a molecular weight of 265.22 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine is sourced from PubChem (CID 90697244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).