(3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine

C18H18BrClFNO — CID 25110715

IUPAC(3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine
SMILESFc1ccc([C@@H]2CCNC[C@H]2COc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C18H18BrClFNO/c19-14-3-6-17(20)18(9-14)23-11-13-10-22-8-7-16(13)12-1-4-15(21)5-2-12/h1-6,9,13,16,22H,7-8,10-11H2/t13-,16-/m0/s1
InChIKeyMMQAFIMNWZDGGF-BBRMVZONSA-N
MW398.70 g/mol
LogP5.01
Rot. Bonds4

About (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine

(3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine (PubChem CID 25110715) has the molecular formula C18H18BrClFNO and a molecular weight of 398.70 g/mol. Its IUPAC name is (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name(3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine
PubChem CID25110715
Molecular FormulaC18H18BrClFNO
Molecular Weight398.70 g/mol
Exact Mass397.02
IUPAC Name(3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine
SMILESFc1ccc([C@@H]2CCNC[C@H]2COc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C18H18BrClFNO/c19-14-3-6-17(20)18(9-14)23-11-13-10-22-8-7-16(13)12-1-4-15(21)5-2-12/h1-6,9,13,16,22H,7-8,10-11H2/t13-,16-/m0/s1
InChIKeyMMQAFIMNWZDGGF-BBRMVZONSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine
CID 19832107
(3S,4R)-4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidine
CID 139721977
2-[(5-bromo-2-chlorophenoxy)methyl]azetidine
CID 84714468
(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842104
(3S,4R)-3-(1,3-dihydro-2-benzofuran-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 71652161
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
[4-(4-fluorophenyl)piperidin-3-yl]methanamine
CID 82611721
(3R,4R)-4-phenyl-3-[(2-phenylphenoxy)methyl]piperidine
CID 69451601
[(4S)-4-(4-bromophenyl)piperidin-3-yl]methanol
CID 71228209
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 44891039

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine?
The IUPAC name of (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine (CID 25110715) is (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine?
The canonical SMILES for (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine is Fc1ccc([C@@H]2CCNC[C@H]2COc2cc(Br)ccc2Cl)cc1.
What is the InChIKey of (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine?
The InChIKey is MMQAFIMNWZDGGF-BBRMVZONSA-N. The full InChI is InChI=1S/C18H18BrClFNO/c19-14-3-6-17(20)18(9-14)23-11-13-10-22-8-7-16(13)12-1-4-15(21)5-2-12/h1-6,9,13,16,22H,7-8,10-11H2/t13-,16-/m0/s1.
What are the key properties of (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine?
(3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine has a molecular weight of 398.70 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 25110715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).