3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline

C15H15F2NO2 — CID 63268978

IUPAC3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1COc1cc(F)ccc1F
InChIInChI=1S/C15H15F2NO2/c1-2-19-14-6-4-12(18)7-10(14)9-20-15-8-11(16)3-5-13(15)17/h3-8H,2,9,18H2,1H3
InChIKeyTWQBFSHHKHPLGL-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.52
Rot. Bonds5

About 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline

3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline (PubChem CID 63268978) has the molecular formula C15H15F2NO2 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline
PubChem CID63268978
Molecular FormulaC15H15F2NO2
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1COc1cc(F)ccc1F
InChIInChI=1S/C15H15F2NO2/c1-2-19-14-6-4-12(18)7-10(14)9-20-15-8-11(16)3-5-13(15)17/h3-8H,2,9,18H2,1H3
InChIKeyTWQBFSHHKHPLGL-UHFFFAOYSA-N
XLogP3.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 61288253
2-[(2-ethoxyphenoxy)methyl]-1,4-difluorobenzene
CID 112842348
3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline
CID 43247179
4-ethoxy-3-(propoxymethyl)aniline
CID 43260240
2-[(5-bromo-2-methoxyphenyl)methoxy]-1,4-difluorobenzene
CID 63458235
2-[2-[(2,5-difluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 107700281
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
4-ethoxy-3-[2-(2-methoxyethoxy)ethoxymethyl]aniline
CID 104560280
2-[(5-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 114671796
2-(2-ethoxy-5-fluorophenyl)acetaldehyde
CID 83876013
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
[3-[(2,5-difluorophenoxy)methyl]-4-fluorophenyl]methanamine
CID 63269028

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline?
The IUPAC name of 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline (CID 63268978) is 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline.
What is the SMILES notation for 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline?
The canonical SMILES for 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline is CCOc1ccc(N)cc1COc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline?
The InChIKey is TWQBFSHHKHPLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2/c1-2-19-14-6-4-12(18)7-10(14)9-20-15-8-11(16)3-5-13(15)17/h3-8H,2,9,18H2,1H3.
What are the key properties of 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline?
3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline has a molecular weight of 279.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline is sourced from PubChem (CID 63268978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).