4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate

C17H22F2NO3- — CID 154017640

IUPAC4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(C(F)(F)CCCOCc2ccccc2)CC1
InChIInChI=1S/C17H23F2NO3/c18-17(19,15-7-10-20(11-8-15)16(21)22)9-4-12-23-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,21,22)/p-1
InChIKeyAYFLFSGPFWVOOG-UHFFFAOYSA-M
MW326.36 g/mol
LogP2.67
Rot. Bonds7

About 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate

4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate (PubChem CID 154017640) has the molecular formula C17H22F2NO3- and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
PubChem CID154017640
Molecular FormulaC17H22F2NO3-
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(C(F)(F)CCCOCc2ccccc2)CC1
InChIInChI=1S/C17H23F2NO3/c18-17(19,15-7-10-20(11-8-15)16(21)22)9-4-12-23-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,21,22)/p-1
InChIKeyAYFLFSGPFWVOOG-UHFFFAOYSA-M
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
2-bromo-2-chloro-5-phenylmethoxypentanoic acid
CID 70458107
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104644
2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
CID 70458473
3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127304
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
(1-amino-2-methyl-1-oxopropan-2-yl) 4-(2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 173103351
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate?
The IUPAC name of 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate (CID 154017640) is 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate.
What is the SMILES notation for 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate?
The canonical SMILES for 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate is O=C([O-])N1CCC(C(F)(F)CCCOCc2ccccc2)CC1.
What is the InChIKey of 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate?
The InChIKey is AYFLFSGPFWVOOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23F2NO3/c18-17(19,15-7-10-20(11-8-15)16(21)22)9-4-12-23-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,21,22)/p-1.
What are the key properties of 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate?
4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate is sourced from PubChem (CID 154017640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).