(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride

C15H21BrCl2FN3O — CID 142746355

IUPAC(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2ccc(Br)c(F)c21
InChIInChI=1S/C15H19BrFN3O.2ClH/c16-10-5-6-12-15(14(10)17)20(9-19-12)8-2-3-11-13(21)4-1-7-18-11;;/h5-6,9,11,13,18,21H,1-4,7-8H2;2*1H/t11-,13+;;/m1../s1
InChIKeyKTBDWYWJGFVSCJ-FZIZHOOBSA-N
MW429.16 g/mol
LogP3.67
Rot. Bonds4

About (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride

(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride (PubChem CID 142746355) has the molecular formula C15H21BrCl2FN3O and a molecular weight of 429.16 g/mol. Its IUPAC name is (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
PubChem CID142746355
Molecular FormulaC15H21BrCl2FN3O
Molecular Weight429.16 g/mol
Exact Mass427.02
IUPAC Name(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2ccc(Br)c(F)c21
InChIInChI=1S/C15H19BrFN3O.2ClH/c16-10-5-6-12-15(14(10)17)20(9-19-12)8-2-3-11-13(21)4-1-7-18-11;;/h5-6,9,11,13,18,21H,1-4,7-8H2;2*1H/t11-,13+;;/m1../s1
InChIKeyKTBDWYWJGFVSCJ-FZIZHOOBSA-N
XLogP3.67
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.16
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(6,7-difluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304147
(2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304029
(2R,3S)-2-[3-(5-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304185
(2R,3S)-2-[3-(5-bromo-6-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746395
(2R,3S)-2-[3-(6-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 142411668
(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 135304282
(2R,3S)-2-[3-(5,6-dibromobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304190
(2R,3S)-2-[3-(5-bromobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304084
(2R,3S)-2-[3-(7-chloro-4-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304233
(2R,3S)-2-[3-(5-bromoimidazo[4,5-b]pyridin-1-yl)propyl]piperidin-3-ol
CID 135304241
(2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride
CID 142746342
(2R,3S)-2-[3-[5-chloro-7-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-3-ol
CID 135304685

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride (CID 142746355) is (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride is Cl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2ccc(Br)c(F)c21.
What is the InChIKey of (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride?
The InChIKey is KTBDWYWJGFVSCJ-FZIZHOOBSA-N. The full InChI is InChI=1S/C15H19BrFN3O.2ClH/c16-10-5-6-12-15(14(10)17)20(9-19-12)8-2-3-11-13(21)4-1-7-18-11;;/h5-6,9,11,13,18,21H,1-4,7-8H2;2*1H/t11-,13+;;/m1../s1.
What are the key properties of (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride?
(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride has a molecular weight of 429.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 142746355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).