tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate

C17H22F3NO2 — CID 135390683

IUPACtert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CF)(c2ccccc2)C1(F)F
InChIInChI=1S/C17H22F3NO2/c1-15(2,3)23-14(22)21-11-7-10-16(12-18,17(21,19)20)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyNIFJWVISFZGNPF-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate

tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate (PubChem CID 135390683) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
PubChem CID135390683
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CF)(c2ccccc2)C1(F)F
InChIInChI=1S/C17H22F3NO2/c1-15(2,3)23-14(22)21-11-7-10-16(12-18,17(21,19)20)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyNIFJWVISFZGNPF-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate
CID 19960250
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
CID 135390684
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 66545135
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
tert-butyl 2-(2-aminoethyl)-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 115059171
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate (CID 135390683) is tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CF)(c2ccccc2)C1(F)F.
What is the InChIKey of tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate?
The InChIKey is NIFJWVISFZGNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-15(2,3)23-14(22)21-11-7-10-16(12-18,17(21,19)20)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate?
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 135390683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).