2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol

C11H12BrF4NO2 — CID 122152687

IUPAC2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)Cc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C11H12BrF4NO2/c12-7-10(15)8(13)6(9(14)11(7)16)5-17(1-3-18)2-4-19/h18-19H,1-5H2
InChIKeySTJOECRTHUGSPW-UHFFFAOYSA-N
MW346.12 g/mol
LogP1.79
Rot. Bonds6

About 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol

2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 122152687) has the molecular formula C11H12BrF4NO2 and a molecular weight of 346.12 g/mol. Its IUPAC name is 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID122152687
Molecular FormulaC11H12BrF4NO2
Molecular Weight346.12 g/mol
Exact Mass345.00
IUPAC Name2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)Cc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C11H12BrF4NO2/c12-7-10(15)8(13)6(9(14)11(7)16)5-17(1-3-18)2-4-19/h18-19H,1-5H2
InChIKeySTJOECRTHUGSPW-UHFFFAOYSA-N
XLogP1.79
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol (CID 122152687) is 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)Cc1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is STJOECRTHUGSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4NO2/c12-7-10(15)8(13)6(9(14)11(7)16)5-17(1-3-18)2-4-19/h18-19H,1-5H2.
What are the key properties of 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol?
2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 346.12 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 122152687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).