(3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine

C17H18BrNO — CID 13039290

IUPAC(3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine
SMILESBrc1ccc(O[C@@H]2CCNC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H18BrNO/c18-14-6-8-15(9-7-14)20-17-10-11-19-12-16(17)13-4-2-1-3-5-13/h1-9,16-17,19H,10-12H2/t16-,17+/m0/s1
InChIKeyMBIIPIFNGHJWLE-DLBZAZTESA-N
MW332.24 g/mol
LogP3.97
Rot. Bonds3

About (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine

(3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine (PubChem CID 13039290) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine.

Molecular Properties

Compound Name(3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine
PubChem CID13039290
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name(3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine
SMILESBrc1ccc(O[C@@H]2CCNC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H18BrNO/c18-14-6-8-15(9-7-14)20-17-10-11-19-12-16(17)13-4-2-1-3-5-13/h1-9,16-17,19H,10-12H2/t16-,17+/m0/s1
InChIKeyMBIIPIFNGHJWLE-DLBZAZTESA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine?
The IUPAC name of (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine (CID 13039290) is (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine.
What is the SMILES notation for (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine?
The canonical SMILES for (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine is Brc1ccc(O[C@@H]2CCNC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine?
The InChIKey is MBIIPIFNGHJWLE-DLBZAZTESA-N. The full InChI is InChI=1S/C17H18BrNO/c18-14-6-8-15(9-7-14)20-17-10-11-19-12-16(17)13-4-2-1-3-5-13/h1-9,16-17,19H,10-12H2/t16-,17+/m0/s1.
What are the key properties of (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine?
(3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine has a molecular weight of 332.24 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-bromophenoxy)-3-phenylpiperidine is sourced from PubChem (CID 13039290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).