tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate

C17H22F3NO2 — CID 135390684

IUPACtert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1(CF)c1cccc(F)c1F
InChIInChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-10-5-4-9-17(21,11-18)12-7-6-8-13(19)14(12)20/h6-8H,4-5,9-11H2,1-3H3
InChIKeyHVMFNZAEBRHKCG-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate

tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate (PubChem CID 135390684) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
PubChem CID135390684
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1(CF)c1cccc(F)c1F
InChIInChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-10-5-4-9-17(21,11-18)12-7-6-8-13(19)14(12)20/h6-8H,4-5,9-11H2,1-3H3
InChIKeyHVMFNZAEBRHKCG-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 115059166
tert-butyl 2-(2-aminoethyl)-2-(3-methylphenyl)piperidine-1-carboxylate
CID 115059177
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl 2-(2-aminoethyl)-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 115059171
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 66545135
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate (CID 135390684) is tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1(CF)c1cccc(F)c1F.
What is the InChIKey of tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate?
The InChIKey is HVMFNZAEBRHKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-10-5-4-9-17(21,11-18)12-7-6-8-13(19)14(12)20/h6-8H,4-5,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate?
tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 135390684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).