N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline

C15H15BrFNO — CID 83235093

IUPACN-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline
SMILESCc1ccc(NCCOc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C15H15BrFNO/c1-11-2-4-12(5-3-11)18-8-9-19-13-6-7-15(17)14(16)10-13/h2-7,10,18H,8-9H2,1H3
InChIKeyMSGNIDVVZHEVQS-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.39
Rot. Bonds5

About N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline

N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline (PubChem CID 83235093) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline
PubChem CID83235093
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC NameN-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline
SMILESCc1ccc(NCCOc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C15H15BrFNO/c1-11-2-4-12(5-3-11)18-8-9-19-13-6-7-15(17)14(16)10-13/h2-7,10,18H,8-9H2,1H3
InChIKeyMSGNIDVVZHEVQS-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
3,4-difluoro-N-[2-(4-methylphenoxy)ethyl]aniline
CID 82096625
3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline
CID 82096628
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-methylaniline
CID 62599410
4-methyl-N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]aniline
CID 103290318
4-methoxy-N-[3-[6-[3-(4-methoxyanilino)propoxy]naphthalen-2-yl]oxypropyl]aniline
CID 10096933
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline?
The IUPAC name of N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline (CID 83235093) is N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline is Cc1ccc(NCCOc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline?
The InChIKey is MSGNIDVVZHEVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-11-2-4-12(5-3-11)18-8-9-19-13-6-7-15(17)14(16)10-13/h2-7,10,18H,8-9H2,1H3.
What are the key properties of N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline?
N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline has a molecular weight of 324.19 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline is sourced from PubChem (CID 83235093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).