2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol

C9H9BrF3NO — CID 61389667

IUPAC2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol
SMILESOc1c(Br)cccc1CNCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c10-7-3-1-2-6(8(7)15)4-14-5-9(11,12)13/h1-3,14-15H,4-5H2
InChIKeyGYLSWWKNMXHXAW-UHFFFAOYSA-N
MW284.07 g/mol
LogP2.81
Rot. Bonds3

About 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol

2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol (PubChem CID 61389667) has the molecular formula C9H9BrF3NO and a molecular weight of 284.07 g/mol. Its IUPAC name is 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol
PubChem CID61389667
Molecular FormulaC9H9BrF3NO
Molecular Weight284.07 g/mol
Exact Mass282.98
IUPAC Name2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol
SMILESOc1c(Br)cccc1CNCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c10-7-3-1-2-6(8(7)15)4-14-5-9(11,12)13/h1-3,14-15H,4-5H2
InChIKeyGYLSWWKNMXHXAW-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol (CID 61389667) is 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol is Oc1c(Br)cccc1CNCC(F)(F)F.
What is the InChIKey of 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol?
The InChIKey is GYLSWWKNMXHXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO/c10-7-3-1-2-6(8(7)15)4-14-5-9(11,12)13/h1-3,14-15H,4-5H2.
What are the key properties of 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol?
2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol has a molecular weight of 284.07 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol is sourced from PubChem (CID 61389667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).