5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline

C16H17BrFNO2 — CID 107592056

IUPAC5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
SMILESCOc1ccc(OCCNc2cc(Br)c(F)cc2C)cc1
InChIInChI=1S/C16H17BrFNO2/c1-11-9-15(18)14(17)10-16(11)19-7-8-21-13-5-3-12(20-2)4-6-13/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyPDWGSRUKZJHLCI-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.40
Rot. Bonds6

About 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline

5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline (PubChem CID 107592056) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
PubChem CID107592056
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
SMILESCOc1ccc(OCCNc2cc(Br)c(F)cc2C)cc1
InChIInChI=1S/C16H17BrFNO2/c1-11-9-15(18)14(17)10-16(11)19-7-8-21-13-5-3-12(20-2)4-6-13/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyPDWGSRUKZJHLCI-UHFFFAOYSA-N
XLogP4.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methoxyphenoxy)propyl]-2,5-dimethylaniline
CID 82095922
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
2,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54797025
5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 107591892
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
CID 60680640
N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline
CID 83235093
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline
CID 83141086
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
2,6-dibromo-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 107599146
2-chloro-4,6-difluoro-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 83073516
4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 66110147
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline?
The IUPAC name of 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline (CID 107592056) is 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline is COc1ccc(OCCNc2cc(Br)c(F)cc2C)cc1.
What is the InChIKey of 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline?
The InChIKey is PDWGSRUKZJHLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-11-9-15(18)14(17)10-16(11)19-7-8-21-13-5-3-12(20-2)4-6-13/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline?
5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline has a molecular weight of 354.22 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline is sourced from PubChem (CID 107592056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).