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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Related Compounds

benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 121378621
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
6-(3-phenylmethoxyazetidine-1-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 166278049
1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 172889159
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
3-methoxy-1-(3-phenylmethoxyazetidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 166278051
1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
CID 22058298
benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 125117327
benzyl aziridine-1-carboxylate;silane
CID 158496499

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).