2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol

C11H15BrF2N2O — CID 107478656

IUPAC2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
SMILESNc1cc(CN(CCO)CC(F)F)ccc1Br
InChIInChI=1S/C11H15BrF2N2O/c12-9-2-1-8(5-10(9)15)6-16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,6-7,15H2
InChIKeyQCFPIACRFRFXNG-UHFFFAOYSA-N
MW309.15 g/mol
LogP2.09
Rot. Bonds6

About 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol

2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol (PubChem CID 107478656) has the molecular formula C11H15BrF2N2O and a molecular weight of 309.15 g/mol. Its IUPAC name is 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
PubChem CID107478656
Molecular FormulaC11H15BrF2N2O
Molecular Weight309.15 g/mol
Exact Mass308.03
IUPAC Name2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
SMILESNc1cc(CN(CCO)CC(F)F)ccc1Br
InChIInChI=1S/C11H15BrF2N2O/c12-9-2-1-8(5-10(9)15)6-16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,6-7,15H2
InChIKeyQCFPIACRFRFXNG-UHFFFAOYSA-N
XLogP2.09
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107484838
2-[(2-amino-6-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107478617
2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 94810816
3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 107479915
4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyridine-2-carboximidamide
CID 107480262
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-(2,2-difluoroethyl)amino]ethanol
CID 107478882
4-amino-2-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107478030
4-amino-3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107477991
2-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
CID 115557025
2-[(3,4-dibromophenyl)methyl-propylamino]ethanol
CID 115880013
2-[[3-amino-3-(2-bromophenyl)propyl]-(2,2-difluoroethyl)amino]ethanol
CID 107486461
2-[2,2-difluoroethyl-[(2,6-dimethylphenyl)methyl]amino]ethanol
CID 107485375

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol (CID 107478656) is 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol is Nc1cc(CN(CCO)CC(F)F)ccc1Br.
What is the InChIKey of 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is QCFPIACRFRFXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF2N2O/c12-9-2-1-8(5-10(9)15)6-16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,6-7,15H2.
What are the key properties of 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol?
2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 309.15 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 107478656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).