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

C15H15BrFNO — CID 63517825

IUPACN-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
SMILESCc1ccc(OCCNc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C15H15BrFNO/c1-11-5-6-15(14(16)9-11)19-8-7-18-13-4-2-3-12(17)10-13/h2-6,9-10,18H,7-8H2,1H3
InChIKeyYBCWKSWVSPRQRP-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.39
Rot. Bonds5

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

N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline (PubChem CID 63517825) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
PubChem CID63517825
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC NameN-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
SMILESCc1ccc(OCCNc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C15H15BrFNO/c1-11-5-6-15(14(16)9-11)19-8-7-18-13-4-2-3-12(17)10-13/h2-6,9-10,18H,7-8H2,1H3
InChIKeyYBCWKSWVSPRQRP-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-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
CID 63505886
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline
CID 107661398
3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline
CID 63515360
2-bromo-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 28533453
N-[2-(2-ethoxyphenoxy)ethyl]-3-fluoroaniline
CID 62572879
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
CID 107101708
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
N-[2-(4-bromophenoxy)ethyl]-3-fluoroaniline
CID 60678805
2-(2-bromo-4-methylphenoxy)-N-ethylethanamine
CID 27186818
3-fluoro-N-(2-naphthalen-1-yloxyethyl)aniline
CID 63506410

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline?
The IUPAC name of N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline (CID 63517825) is N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline.
What is the SMILES notation for N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline?
The canonical SMILES for N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline is Cc1ccc(OCCNc2cccc(F)c2)c(Br)c1.
What is the InChIKey of N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline?
The InChIKey is YBCWKSWVSPRQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-11-5-6-15(14(16)9-11)19-8-7-18-13-4-2-3-12(17)10-13/h2-6,9-10,18H,7-8H2,1H3.
What are the key properties of N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline?
N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-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-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline is sourced from PubChem (CID 63517825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).