3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline

C16H18BrFN2 — CID 105137133

IUPAC3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C(N)Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H18BrFN2/c1-20(2)14-5-3-4-12(8-14)16(19)9-11-6-7-13(17)10-15(11)18/h3-8,10,16H,9,19H2,1-2H3
InChIKeyCZIOKJIMWHLCDF-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.90
Rot. Bonds4

About 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline

3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline (PubChem CID 105137133) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline
PubChem CID105137133
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C(N)Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H18BrFN2/c1-20(2)14-5-3-4-12(8-14)16(19)9-11-6-7-13(17)10-15(11)18/h3-8,10,16H,9,19H2,1-2H3
InChIKeyCZIOKJIMWHLCDF-UHFFFAOYSA-N
XLogP3.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(3-methylphenyl)ethanamine
CID 62602021
3-[1-amino-2-(4-bromophenyl)ethyl]-N,N-dimethylaniline
CID 105089022
3-[1-amino-2-(2,4-dichlorophenyl)ethyl]-N,N-dimethylaniline
CID 105132494
2-(4-bromo-2-fluorophenyl)-1-(3-ethoxyphenyl)ethanamine
CID 62606235
3-[1-amino-2-(2-chloro-6-fluorophenyl)ethyl]-N,N-dimethylaniline
CID 105105636
2-(4-bromo-2-fluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 115844396
3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline
CID 103043235
2-(4-bromo-2-fluorophenyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491392
3-[1-amino-2-(2-methoxyphenyl)ethyl]-N,N-dimethylaniline
CID 105107410
2-(4-bromo-2-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115844728
2-(4-bromo-2-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 115844636
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)phenyl]methanol
CID 105113633

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline?
The IUPAC name of 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline (CID 105137133) is 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline is CN(C)c1cccc(C(N)Cc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline?
The InChIKey is CZIOKJIMWHLCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-20(2)14-5-3-4-12(8-14)16(19)9-11-6-7-13(17)10-15(11)18/h3-8,10,16H,9,19H2,1-2H3.
What are the key properties of 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline?
3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline has a molecular weight of 337.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 105137133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).