N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline

C16H17BrFNO2 — CID 43760240

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
SMILESCOc1ccc(OC)c(NC(C)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C16H17BrFNO2/c1-10(11-4-6-14(18)13(17)8-11)19-15-9-12(20-2)5-7-16(15)21-3/h4-10,19H,1-3H3
InChIKeyQIWNDHIGNBHOAY-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.78
Rot. Bonds5

About N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline

N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline (PubChem CID 43760240) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
PubChem CID43760240
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
SMILESCOc1ccc(OC)c(NC(C)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C16H17BrFNO2/c1-10(11-4-6-14(18)13(17)8-11)19-15-9-12(20-2)5-7-16(15)21-3/h4-10,19H,1-3H3
InChIKeyQIWNDHIGNBHOAY-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

Analyze N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 83058969
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
2-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-methoxyaniline
CID 83058858
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(2-bromophenyl)ethyl]-2,5-dimethoxyaniline
CID 43192925
N-[1-(5-fluoro-3-pyridinyl)ethyl]-2,5-dimethoxyaniline
CID 103935877
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 63477170
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline (CID 43760240) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline is COc1ccc(OC)c(NC(C)c2ccc(F)c(Br)c2)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline?
The InChIKey is QIWNDHIGNBHOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-10(11-4-6-14(18)13(17)8-11)19-15-9-12(20-2)5-7-16(15)21-3/h4-10,19H,1-3H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline 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 N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline is sourced from PubChem (CID 43760240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).