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

C12H12ClF4N — CID 117118055

IUPAC3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine
SMILESFc1c(F)c(CC2CCCNC2)c(F)c(F)c1Cl
InChIInChI=1S/C12H12ClF4N/c13-8-11(16)9(14)7(10(15)12(8)17)4-6-2-1-3-18-5-6/h6,18H,1-5H2
InChIKeySNASJSJCUICKKX-UHFFFAOYSA-N
MW281.68 g/mol
LogP3.44
Rot. Bonds2

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

3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine (PubChem CID 117118055) has the molecular formula C12H12ClF4N and a molecular weight of 281.68 g/mol. Its IUPAC name is 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine
PubChem CID117118055
Molecular FormulaC12H12ClF4N
Molecular Weight281.68 g/mol
Exact Mass281.06
IUPAC Name3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine
SMILESFc1c(F)c(CC2CCCNC2)c(F)c(F)c1Cl
InChIInChI=1S/C12H12ClF4N/c13-8-11(16)9(14)7(10(15)12(8)17)4-6-2-1-3-18-5-6/h6,18H,1-5H2
InChIKeySNASJSJCUICKKX-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.68
LogP ≤ 53.44
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-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine
CID 90697244
3-[(4-chloro-2,6-difluorophenyl)methyl]piperidine
CID 84802944
2-fluoro-3-(piperidin-3-ylmethyl)benzene-1,4-diol
CID 84790076
2-chloro-3,5,6-trimethyl-4-(piperidin-3-ylmethyl)phenol
CID 117117999
3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine
CID 117460257
3-[(2-chloro-3,6-dimethoxyphenyl)methyl]piperidine
CID 117427851
3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]piperidine
CID 117118006
4-bromo-2-fluoro-3-(piperidin-3-ylmethyl)phenol
CID 84814289
3-[(3-chloro-2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117464468
4-fluoro-3-(piperidin-3-ylmethyl)benzene-1,2-diol
CID 117323650
3-[(2-chloro-3,4,6-trimethoxyphenyl)methyl]piperidine
CID 117482743
2-bromo-4-fluoro-3-(piperidin-3-ylmethyl)phenol
CID 84814288

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine?
The IUPAC name of 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine (CID 117118055) is 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine.
What is the SMILES notation for 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine?
The canonical SMILES for 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine is Fc1c(F)c(CC2CCCNC2)c(F)c(F)c1Cl.
What is the InChIKey of 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine?
The InChIKey is SNASJSJCUICKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4N/c13-8-11(16)9(14)7(10(15)12(8)17)4-6-2-1-3-18-5-6/h6,18H,1-5H2.
What are the key properties of 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine?
3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine has a molecular weight of 281.68 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine is sourced from PubChem (CID 117118055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).