2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol

C16H17BrFNO — CID 62732589

IUPAC2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol
SMILESCC(Cc1ccc(F)cc1)NCc1cccc(Br)c1O
InChIInChI=1S/C16H17BrFNO/c1-11(9-12-5-7-14(18)8-6-12)19-10-13-3-2-4-15(17)16(13)20/h2-8,11,19-20H,9-10H2,1H3
InChIKeyGWANGLCYXJVABD-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.01
Rot. Bonds5

About 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol

2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol (PubChem CID 62732589) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol
PubChem CID62732589
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol
SMILESCC(Cc1ccc(F)cc1)NCc1cccc(Br)c1O
InChIInChI=1S/C16H17BrFNO/c1-11(9-12-5-7-14(18)8-6-12)19-10-13-3-2-4-15(17)16(13)20/h2-8,11,19-20H,9-10H2,1H3
InChIKeyGWANGLCYXJVABD-UHFFFAOYSA-N
XLogP4.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol (CID 62732589) is 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol is CC(Cc1ccc(F)cc1)NCc1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol?
The InChIKey is GWANGLCYXJVABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(9-12-5-7-14(18)8-6-12)19-10-13-3-2-4-15(17)16(13)20/h2-8,11,19-20H,9-10H2,1H3.
What are the key properties of 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol?
2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol has a molecular weight of 338.22 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]phenol is sourced from PubChem (CID 62732589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).