2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline

C21H19F2NO3 — CID 644100

IUPAC2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
SMILESCCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1
InChIInChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3
InChIKeyYSUBLPUJDOWYDP-UHFFFAOYSA-N
MW371.38 g/mol
LogP5.32
Rot. Bonds7

About 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline

2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline (PubChem CID 644100) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline.

Molecular Properties

Compound Name2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
PubChem CID644100
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Name2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
SMILESCCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1
InChIInChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3
InChIKeyYSUBLPUJDOWYDP-UHFFFAOYSA-N
XLogP5.32
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline?
The IUPAC name of 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline (CID 644100) is 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline.
What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline?
The canonical SMILES for 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline is CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1.
What is the InChIKey of 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline?
The InChIKey is YSUBLPUJDOWYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3.
What are the key properties of 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline?
2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline has a molecular weight of 371.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline is sourced from PubChem (CID 644100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).