tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate

C17H21BrFNO2 — CID 58270919

IUPACtert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C17H21BrFNO2/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)15(19)11-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyRPFSWNRKLFPYKS-UHFFFAOYSA-N
MW370.26 g/mol
LogP5.00
Rot. Bonds1

About tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate (PubChem CID 58270919) has the molecular formula C17H21BrFNO2 and a molecular weight of 370.26 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate
PubChem CID58270919
Molecular FormulaC17H21BrFNO2
Molecular Weight370.26 g/mol
Exact Mass369.07
IUPAC Nametert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C17H21BrFNO2/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)15(19)11-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyRPFSWNRKLFPYKS-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.26
LogP ≤ 55.00
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-3-fluorophenyl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate (CID 58270919) is tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate?
The InChIKey is RPFSWNRKLFPYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO2/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)15(19)11-13/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate has a molecular weight of 370.26 g/mol, XLogP of 5.00, 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-3-fluorophenyl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 58270919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).