(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride

C17H26BrCl2FN2O — CID 155766001

IUPAC(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride
SMILESCl.Cl.FC[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Br)cc2)CO1
InChIInChI=1S/C17H24BrFN2O.2ClH/c18-14-3-1-13(2-4-14)9-16-12-22-17(10-19)11-21(16)15-5-7-20-8-6-15;;/h1-4,15-17,20H,5-12H2;2*1H/t16-,17-;;/m0../s1
InChIKeyWGVUNWSGMXHRBC-SZKOKKDDSA-N
MW444.22 g/mol
LogP3.63
Rot. Bonds4

About (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride

(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride (PubChem CID 155766001) has the molecular formula C17H26BrCl2FN2O and a molecular weight of 444.22 g/mol. Its IUPAC name is (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride.

Molecular Properties

Compound Name(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride
PubChem CID155766001
Molecular FormulaC17H26BrCl2FN2O
Molecular Weight444.22 g/mol
Exact Mass442.06
IUPAC Name(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride
SMILESCl.Cl.FC[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Br)cc2)CO1
InChIInChI=1S/C17H24BrFN2O.2ClH/c18-14-3-1-13(2-4-14)9-16-12-22-17(10-19)11-21(16)15-5-7-20-8-6-15;;/h1-4,15-17,20H,5-12H2;2*1H/t16-,17-;;/m0../s1
InChIKeyWGVUNWSGMXHRBC-SZKOKKDDSA-N
XLogP3.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride?
The IUPAC name of (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride (CID 155766001) is (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride.
What is the SMILES notation for (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride?
The canonical SMILES for (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride is Cl.Cl.FC[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Br)cc2)CO1.
What is the InChIKey of (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride?
The InChIKey is WGVUNWSGMXHRBC-SZKOKKDDSA-N. The full InChI is InChI=1S/C17H24BrFN2O.2ClH/c18-14-3-1-13(2-4-14)9-16-12-22-17(10-19)11-21(16)15-5-7-20-8-6-15;;/h1-4,15-17,20H,5-12H2;2*1H/t16-,17-;;/m0../s1.
What are the key properties of (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride?
(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride has a molecular weight of 444.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride is sourced from PubChem (CID 155766001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).