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

C16H17BrFNO2 — CID 43555308

IUPAC5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
SMILESCOc1ccc(C(C)Nc2cc(Br)ccc2F)cc1OC
InChIInChI=1S/C16H17BrFNO2/c1-10(19-14-9-12(17)5-6-13(14)18)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3
InChIKeyMBALRDHJDTXEIH-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.78
Rot. Bonds5

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

5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline (PubChem CID 43555308) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
PubChem CID43555308
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
SMILESCOc1ccc(C(C)Nc2cc(Br)ccc2F)cc1OC
InChIInChI=1S/C16H17BrFNO2/c1-10(19-14-9-12(17)5-6-13(14)18)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3
InChIKeyMBALRDHJDTXEIH-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-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 63478614
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline
CID 107633267
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
5-bromo-2-fluoro-N-(1-naphthalen-2-ylethyl)aniline
CID 43555393
5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43555336
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
5-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-fluoroaniline
CID 43555233
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 43760240
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline?
The IUPAC name of 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline (CID 43555308) is 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline is COc1ccc(C(C)Nc2cc(Br)ccc2F)cc1OC.
What is the InChIKey of 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline?
The InChIKey is MBALRDHJDTXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-10(19-14-9-12(17)5-6-13(14)18)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3.
What are the key properties of 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline?
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-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 5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline is sourced from PubChem (CID 43555308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).