2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol

C15H15BrFNO — CID 103947939

IUPAC2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
SMILESCC(NCc1cc(F)ccc1O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrFNO/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19/h2-8,10,18-19H,9H2,1H3
InChIKeyPKNRPZWAMYDEQG-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.14
Rot. Bonds4

About 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol

2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol (PubChem CID 103947939) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
PubChem CID103947939
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
SMILESCC(NCc1cc(F)ccc1O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrFNO/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19/h2-8,10,18-19H,9H2,1H3
InChIKeyPKNRPZWAMYDEQG-UHFFFAOYSA-N
XLogP4.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.14
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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Related Compounds

4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
CID 78921856
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
4-[1-[(2-bromo-5-fluorophenyl)methylamino]ethyl]phenol
CID 54902136
4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol
CID 103748774
4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 107694502
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
4-[1-[(2-bromo-5-fluorophenyl)methylamino]ethyl]-2-methoxyphenol
CID 61016537
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348351
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol (CID 103947939) is 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol is CC(NCc1cc(F)ccc1O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol?
The InChIKey is PKNRPZWAMYDEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19/h2-8,10,18-19H,9H2,1H3.
What are the key properties of 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol?
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol has a molecular weight of 324.19 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol is sourced from PubChem (CID 103947939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).