2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline

C16H17BrFNO2 — CID 107633267

IUPAC2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline
SMILESCOc1ccc(C(C)Nc2cc(F)ccc2Br)cc1OC
InChIInChI=1S/C16H17BrFNO2/c1-10(19-14-9-12(18)5-6-13(14)17)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3
InChIKeyNJJPDITULKFQJK-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.78
Rot. Bonds5

About 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline

2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline (PubChem CID 107633267) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline
PubChem CID107633267
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline
SMILESCOc1ccc(C(C)Nc2cc(F)ccc2Br)cc1OC
InChIInChI=1S/C16H17BrFNO2/c1-10(19-14-9-12(18)5-6-13(14)17)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3
InChIKeyNJJPDITULKFQJK-UHFFFAOYSA-N
XLogP4.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308
2-bromo-5-fluoro-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]aniline
CID 107633140
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoroaniline
CID 43194273
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 43760240
5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 63478614
4-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylaniline
CID 43195979
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093
2-bromo-5-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 107633051
4-[1-(4-fluoro-2-iodoanilino)ethyl]-2-methoxyphenol
CID 79768643
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline?
The IUPAC name of 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline (CID 107633267) is 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline?
The canonical SMILES for 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline is COc1ccc(C(C)Nc2cc(F)ccc2Br)cc1OC.
What is the InChIKey of 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline?
The InChIKey is NJJPDITULKFQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-10(19-14-9-12(18)5-6-13(14)17)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3.
What are the key properties of 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline?
2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline has a molecular weight of 354.22 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline is sourced from PubChem (CID 107633267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).