1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine

C32H46BBrF2N2O4 — CID 157309197

IUPAC1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine
SMILESCC1(C)OB(c2ccc(OCCN3CCCCC3)c(F)c2)OC1(C)C.Fc1cc(Br)ccc1OCCN1CCCCC1
InChIInChI=1S/C19H29BFNO3.C13H17BrFNO/c1-18(2)19(3,4)25-20(24-18)15-8-9-17(16(21)14-15)23-13-12-22-10-6-5-7-11-22;14-11-4-5-13(12(15)10-11)17-9-8-16-6-2-1-3-7-16/h8-9,14H,5-7,10-13H2,1-4H3;4-5,10H,1-3,6-9H2
InChIKeyBCVMQPKIDRPGOU-UHFFFAOYSA-N
MW651.44 g/mol
LogP6.44
Rot. Bonds9

About 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine

1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine (PubChem CID 157309197) has the molecular formula C32H46BBrF2N2O4 and a molecular weight of 651.44 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine
PubChem CID157309197
Molecular FormulaC32H46BBrF2N2O4
Molecular Weight651.44 g/mol
Exact Mass650.27
IUPAC Name1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine
SMILESCC1(C)OB(c2ccc(OCCN3CCCCC3)c(F)c2)OC1(C)C.Fc1cc(Br)ccc1OCCN1CCCCC1
InChIInChI=1S/C19H29BFNO3.C13H17BrFNO/c1-18(2)19(3,4)25-20(24-18)15-8-9-17(16(21)14-15)23-13-12-22-10-6-5-7-11-22;14-11-4-5-13(12(15)10-11)17-9-8-16-6-2-1-3-7-16/h8-9,14H,5-7,10-13H2,1-4H3;4-5,10H,1-3,6-9H2
InChIKeyBCVMQPKIDRPGOU-UHFFFAOYSA-N
XLogP6.44
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.44
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine (CID 157309197) is 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine is CC1(C)OB(c2ccc(OCCN3CCCCC3)c(F)c2)OC1(C)C.Fc1cc(Br)ccc1OCCN1CCCCC1.
What is the InChIKey of 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine?
The InChIKey is BCVMQPKIDRPGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO3.C13H17BrFNO/c1-18(2)19(3,4)25-20(24-18)15-8-9-17(16(21)14-15)23-13-12-22-10-6-5-7-11-22;14-11-4-5-13(12(15)10-11)17-9-8-16-6-2-1-3-7-16/h8-9,14H,5-7,10-13H2,1-4H3;4-5,10H,1-3,6-9H2.
What are the key properties of 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine?
1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine has a molecular weight of 651.44 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 157309197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).