tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate

C22H24BrF2NO2S — CID 68683630

IUPACtert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2F)CC1
InChIInChI=1S/C22H24BrF2NO2S/c1-22(2,3)28-21(27)26-10-8-14(9-11-26)17-13-16(24)5-7-19(17)29-20-6-4-15(23)12-18(20)25/h4-7,12-14H,8-11H2,1-3H3
InChIKeyFAANJRFVILVMIM-UHFFFAOYSA-N
MW484.41 g/mol
LogP6.99
Rot. Bonds3

About tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate (PubChem CID 68683630) has the molecular formula C22H24BrF2NO2S and a molecular weight of 484.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate
PubChem CID68683630
Molecular FormulaC22H24BrF2NO2S
Molecular Weight484.41 g/mol
Exact Mass483.07
IUPAC Nametert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2F)CC1
InChIInChI=1S/C22H24BrF2NO2S/c1-22(2,3)28-21(27)26-10-8-14(9-11-26)17-13-16(24)5-7-19(17)29-20-6-4-15(23)12-18(20)25/h4-7,12-14H,8-11H2,1-3H3
InChIKeyFAANJRFVILVMIM-UHFFFAOYSA-N
XLogP6.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate (CID 68683630) is tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate?
The InChIKey is FAANJRFVILVMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2NO2S/c1-22(2,3)28-21(27)26-10-8-14(9-11-26)17-13-16(24)5-7-19(17)29-20-6-4-15(23)12-18(20)25/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate has a molecular weight of 484.41 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68683630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).