N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline

C15H15BrFNO — CID 83141086

IUPACN-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline
SMILESCc1cc(OCCNc2ccccc2F)ccc1Br
InChIInChI=1S/C15H15BrFNO/c1-11-10-12(6-7-13(11)16)19-9-8-18-15-5-3-2-4-14(15)17/h2-7,10,18H,8-9H2,1H3
InChIKeyQQGCNJUVHVHVHD-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.39
Rot. Bonds5

About N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline

N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline (PubChem CID 83141086) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline
PubChem CID83141086
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC NameN-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline
SMILESCc1cc(OCCNc2ccccc2F)ccc1Br
InChIInChI=1S/C15H15BrFNO/c1-11-10-12(6-7-13(11)16)19-9-8-18-15-5-3-2-4-14(15)17/h2-7,10,18H,8-9H2,1H3
InChIKeyQQGCNJUVHVHVHD-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

N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
CID 83140916
N-[2-(2,5-dimethylphenoxy)ethyl]-2-fluoroaniline
CID 54798286
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylaniline
CID 82726941
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
CID 63488959
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline
CID 107661382
5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 107592056
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
N-[2-(2-bromo-6-methoxyphenoxy)ethyl]-2-fluoroaniline
CID 83141185
N-[2-(4-bromo-3-methylphenoxy)ethyl]acetamide
CID 163375220
N'-(2-fluorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54810146

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline?
The IUPAC name of N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline (CID 83141086) is N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline.
What is the SMILES notation for N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline?
The canonical SMILES for N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline is Cc1cc(OCCNc2ccccc2F)ccc1Br.
What is the InChIKey of N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline?
The InChIKey is QQGCNJUVHVHVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-11-10-12(6-7-13(11)16)19-9-8-18-15-5-3-2-4-14(15)17/h2-7,10,18H,8-9H2,1H3.
What are the key properties of N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline?
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline 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-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline is sourced from PubChem (CID 83141086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).