2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol

C8H8BrF2NO — CID 131053212

IUPAC2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol
SMILESC[C@@H](N)c1c(F)cc(F)c(Br)c1O
InChIInChI=1S/C8H8BrF2NO/c1-3(12)6-4(10)2-5(11)7(9)8(6)13/h2-3,13H,12H2,1H3/t3-/m1/s1
InChIKeyMLRSTMBHDIIQEP-GSVOUGTGSA-N
MW252.06 g/mol
LogP2.45
Rot. Bonds1

About 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol

2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol (PubChem CID 131053212) has the molecular formula C8H8BrF2NO and a molecular weight of 252.06 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol.

Molecular Properties

Compound Name2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol
PubChem CID131053212
Molecular FormulaC8H8BrF2NO
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Name2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol
SMILESC[C@@H](N)c1c(F)cc(F)c(Br)c1O
InChIInChI=1S/C8H8BrF2NO/c1-3(12)6-4(10)2-5(11)7(9)8(6)13/h2-3,13H,12H2,1H3/t3-/m1/s1
InChIKeyMLRSTMBHDIIQEP-GSVOUGTGSA-N
XLogP2.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol?
The IUPAC name of 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol (CID 131053212) is 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol.
What is the SMILES notation for 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol?
The canonical SMILES for 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol is C[C@@H](N)c1c(F)cc(F)c(Br)c1O.
What is the InChIKey of 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol?
The InChIKey is MLRSTMBHDIIQEP-GSVOUGTGSA-N. The full InChI is InChI=1S/C8H8BrF2NO/c1-3(12)6-4(10)2-5(11)7(9)8(6)13/h2-3,13H,12H2,1H3/t3-/m1/s1.
What are the key properties of 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol?
2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol has a molecular weight of 252.06 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol is sourced from PubChem (CID 131053212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).