4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline

C16H17BrF2N2 — CID 106274213

IUPAC4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(N)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H17BrF2N2/c1-21(2)11-5-3-10(4-6-11)15(20)9-12-14(18)8-7-13(17)16(12)19/h3-8,15H,9,20H2,1-2H3
InChIKeyFXXXFLJNYPJFHA-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.04
Rot. Bonds4

About 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline

4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline (PubChem CID 106274213) has the molecular formula C16H17BrF2N2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline
PubChem CID106274213
Molecular FormulaC16H17BrF2N2
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(N)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H17BrF2N2/c1-21(2)11-5-3-10(4-6-11)15(20)9-12-14(18)8-7-13(17)16(12)19/h3-8,15H,9,20H2,1-2H3
InChIKeyFXXXFLJNYPJFHA-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780
4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline
CID 105136786
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106274038
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-5-fluorophenyl)ethanamine
CID 106267811
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)ethanamine
CID 106273635
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
CID 106262986
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromo-2-fluorophenyl)ethanamine
CID 106268783
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 106274016
2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dimethylphenyl)ethanamine
CID 106273742
2-(3-bromo-2,6-difluorophenyl)-1-(2-methoxyphenyl)ethanamine
CID 106266739
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine
CID 106268120
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline (CID 106274213) is 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline is CN(C)c1ccc(C(N)Cc2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline?
The InChIKey is FXXXFLJNYPJFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2/c1-21(2)11-5-3-10(4-6-11)15(20)9-12-14(18)8-7-13(17)16(12)19/h3-8,15H,9,20H2,1-2H3.
What are the key properties of 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline?
4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline has a molecular weight of 355.23 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 106274213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).