4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine

C15H17BrF5NO — CID 118110041

IUPAC4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine
SMILESFC(F)(F)C(F)(F)CN1CCC(COc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H17BrF5NO/c16-12-1-3-13(4-2-12)23-9-11-5-7-22(8-6-11)10-14(17,18)15(19,20)21/h1-4,11H,5-10H2
InChIKeyKLCRIFSMGDACOH-UHFFFAOYSA-N
MW402.20 g/mol
LogP4.74
Rot. Bonds5

About 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine

4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine (PubChem CID 118110041) has the molecular formula C15H17BrF5NO and a molecular weight of 402.20 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine.

Molecular Properties

Compound Name4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine
PubChem CID118110041
Molecular FormulaC15H17BrF5NO
Molecular Weight402.20 g/mol
Exact Mass401.04
IUPAC Name4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine
SMILESFC(F)(F)C(F)(F)CN1CCC(COc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H17BrF5NO/c16-12-1-3-13(4-2-12)23-9-11-5-7-22(8-6-11)10-14(17,18)15(19,20)21/h1-4,11H,5-10H2
InChIKeyKLCRIFSMGDACOH-UHFFFAOYSA-N
XLogP4.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine?
The IUPAC name of 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine (CID 118110041) is 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine.
What is the SMILES notation for 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine?
The canonical SMILES for 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine is FC(F)(F)C(F)(F)CN1CCC(COc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine?
The InChIKey is KLCRIFSMGDACOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF5NO/c16-12-1-3-13(4-2-12)23-9-11-5-7-22(8-6-11)10-14(17,18)15(19,20)21/h1-4,11H,5-10H2.
What are the key properties of 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine?
4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine has a molecular weight of 402.20 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine is sourced from PubChem (CID 118110041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).