[5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium

C13H21BrFN2O2+ — CID 162469137

IUPAC[5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium
SMILESCCCCOC[C@H](O)CNc1cc(F)c([NH3+])cc1Br
InChIInChI=1S/C13H20BrFN2O2/c1-2-3-4-19-8-9(18)7-17-13-6-11(15)12(16)5-10(13)14/h5-6,9,17-18H,2-4,7-8,16H2,1H3/p+1/t9-/m1/s1
InChIKeyFZZKPXCKAGTVOS-SECBINFHSA-O
MW336.23 g/mol
LogP2.05
Rot. Bonds8

About [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium

[5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium (PubChem CID 162469137) has the molecular formula C13H21BrFN2O2+ and a molecular weight of 336.23 g/mol. Its IUPAC name is [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium.

Molecular Properties

Compound Name[5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium
PubChem CID162469137
Molecular FormulaC13H21BrFN2O2+
Molecular Weight336.23 g/mol
Exact Mass335.08
IUPAC Name[5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium
SMILESCCCCOC[C@H](O)CNc1cc(F)c([NH3+])cc1Br
InChIInChI=1S/C13H20BrFN2O2/c1-2-3-4-19-8-9(18)7-17-13-6-11(15)12(16)5-10(13)14/h5-6,9,17-18H,2-4,7-8,16H2,1H3/p+1/t9-/m1/s1
InChIKeyFZZKPXCKAGTVOS-SECBINFHSA-O
XLogP2.05
TPSA69.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium?
The IUPAC name of [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium (CID 162469137) is [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium.
What is the SMILES notation for [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium?
The canonical SMILES for [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium is CCCCOC[C@H](O)CNc1cc(F)c([NH3+])cc1Br.
What is the InChIKey of [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium?
The InChIKey is FZZKPXCKAGTVOS-SECBINFHSA-O. The full InChI is InChI=1S/C13H20BrFN2O2/c1-2-3-4-19-8-9(18)7-17-13-6-11(15)12(16)5-10(13)14/h5-6,9,17-18H,2-4,7-8,16H2,1H3/p+1/t9-/m1/s1.
What are the key properties of [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium?
[5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium has a molecular weight of 336.23 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[[(2R)-3-butoxy-2-hydroxypropyl]amino]-2-fluorophenyl]azanium is sourced from PubChem (CID 162469137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).