(3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide

C21H25BrF3NO2 — CID 3041444

IUPAC(3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide
SMILESBr.COc1ccc(OC[C@H]2CN(CC(F)(F)F)CC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H24F3NO2.BrH/c1-26-18-7-9-19(10-8-18)27-14-17-13-25(15-21(22,23)24)12-11-20(17)16-5-3-2-4-6-16;/h2-10,17,20H,11-15H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyOFAFLRBKAULTLC-XLCHORMMSA-N
MW460.33 g/mol
LogP5.32
Rot. Bonds6

About (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide

(3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide (PubChem CID 3041444) has the molecular formula C21H25BrF3NO2 and a molecular weight of 460.33 g/mol. Its IUPAC name is (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide.

Molecular Properties

Compound Name(3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide
PubChem CID3041444
Molecular FormulaC21H25BrF3NO2
Molecular Weight460.33 g/mol
Exact Mass459.10
IUPAC Name(3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide
SMILESBr.COc1ccc(OC[C@H]2CN(CC(F)(F)F)CC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H24F3NO2.BrH/c1-26-18-7-9-19(10-8-18)27-14-17-13-25(15-21(22,23)24)12-11-20(17)16-5-3-2-4-6-16;/h2-10,17,20H,11-15H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyOFAFLRBKAULTLC-XLCHORMMSA-N
XLogP5.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide?
The IUPAC name of (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide (CID 3041444) is (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide.
What is the SMILES notation for (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide?
The canonical SMILES for (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide is Br.COc1ccc(OC[C@H]2CN(CC(F)(F)F)CC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide?
The InChIKey is OFAFLRBKAULTLC-XLCHORMMSA-N. The full InChI is InChI=1S/C21H24F3NO2.BrH/c1-26-18-7-9-19(10-8-18)27-14-17-13-25(15-21(22,23)24)12-11-20(17)16-5-3-2-4-6-16;/h2-10,17,20H,11-15H2,1H3;1H/t17-,20+;/m1./s1.
What are the key properties of (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide?
(3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide has a molecular weight of 460.33 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(2,2,2-trifluoroethyl)piperidine;hydrobromide is sourced from PubChem (CID 3041444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).