4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride

C13H14ClF2NO2 — CID 146262265

IUPAC4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(F)(F)C(OCc2ccccc2)C1
InChIInChI=1S/C13H14ClF2NO2/c14-12(18)17-7-6-13(15,16)11(8-17)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeySOCJYFCQCBAGII-UHFFFAOYSA-N
MW289.71 g/mol
LogP3.27
Rot. Bonds3

About 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride

4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride (PubChem CID 146262265) has the molecular formula C13H14ClF2NO2 and a molecular weight of 289.71 g/mol. Its IUPAC name is 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride.

Molecular Properties

Compound Name4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride
PubChem CID146262265
Molecular FormulaC13H14ClF2NO2
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(F)(F)C(OCc2ccccc2)C1
InChIInChI=1S/C13H14ClF2NO2/c14-12(18)17-7-6-13(15,16)11(8-17)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeySOCJYFCQCBAGII-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride?
The IUPAC name of 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride (CID 146262265) is 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride.
What is the SMILES notation for 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride?
The canonical SMILES for 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride is O=C(Cl)N1CCC(F)(F)C(OCc2ccccc2)C1.
What is the InChIKey of 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride?
The InChIKey is SOCJYFCQCBAGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO2/c14-12(18)17-7-6-13(15,16)11(8-17)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride?
4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride has a molecular weight of 289.71 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride is sourced from PubChem (CID 146262265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).