2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol

C16H17BrFNO2 — CID 60669278

IUPAC2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
SMILESCOc1ccc(C(C)NCc2ccc(O)c(Br)c2)cc1F
InChIInChI=1S/C16H17BrFNO2/c1-10(12-4-6-16(21-2)14(18)8-12)19-9-11-3-5-15(20)13(17)7-11/h3-8,10,19-20H,9H2,1-2H3
InChIKeyYDEJBKVHOXJQPK-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.15
Rot. Bonds5

About 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol

2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol (PubChem CID 60669278) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
PubChem CID60669278
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
SMILESCOc1ccc(C(C)NCc2ccc(O)c(Br)c2)cc1F
InChIInChI=1S/C16H17BrFNO2/c1-10(12-4-6-16(21-2)14(18)8-12)19-9-11-3-5-15(20)13(17)7-11/h3-8,10,19-20H,9H2,1-2H3
InChIKeyYDEJBKVHOXJQPK-UHFFFAOYSA-N
XLogP4.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 81431633
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
2-bromo-4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 81353451
(1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 81382171
2-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324555
N-[(2-bromophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43225807
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 81353611
5-[[1-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenol
CID 43180801
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 66159340
2-bromo-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 81351567
4-[1-[(2-bromo-5-fluorophenyl)methylamino]ethyl]-2-methoxyphenol
CID 61016537

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol (CID 60669278) is 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol is COc1ccc(C(C)NCc2ccc(O)c(Br)c2)cc1F.
What is the InChIKey of 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol?
The InChIKey is YDEJBKVHOXJQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-10(12-4-6-16(21-2)14(18)8-12)19-9-11-3-5-15(20)13(17)7-11/h3-8,10,19-20H,9H2,1-2H3.
What are the key properties of 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol?
2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol has a molecular weight of 354.22 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 60669278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).