tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate

C16H20BrF2NO2 — CID 164536876

IUPACtert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)CC1c1ccc(Br)cc1
InChIInChI=1S/C16H20BrF2NO2/c1-15(2,3)22-14(21)20-9-8-16(18,19)10-13(20)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKeyUQLQQFGTZXILQG-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.16
Rot. Bonds1

About tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate

tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate (PubChem CID 164536876) has the molecular formula C16H20BrF2NO2 and a molecular weight of 376.24 g/mol. Its IUPAC name is tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
PubChem CID164536876
Molecular FormulaC16H20BrF2NO2
Molecular Weight376.24 g/mol
Exact Mass375.06
IUPAC Nametert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)CC1c1ccc(Br)cc1
InChIInChI=1S/C16H20BrF2NO2/c1-15(2,3)22-14(21)20-9-8-16(18,19)10-13(20)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKeyUQLQQFGTZXILQG-UHFFFAOYSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 4,4-difluoro-2-(5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 138598319
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 177101453
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
CID 164585394
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid
CID 156842866
tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
CID 175385818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate (CID 164536876) is tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)CC1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is UQLQQFGTZXILQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2NO2/c1-15(2,3)22-14(21)20-9-8-16(18,19)10-13(20)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 376.24 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 164536876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).