tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate

C16H21BrFNO2 — CID 156636338

IUPACtert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H21BrFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFMEZBHIZDFVCJU-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.70
Rot. Bonds1

About tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate (PubChem CID 156636338) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
PubChem CID156636338
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Nametert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H21BrFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFMEZBHIZDFVCJU-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate (CID 156636338) is tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is FMEZBHIZDFVCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 358.25 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 156636338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).