3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline

C19H12F6N2O2 — CID 18692248

IUPAC3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline
SMILESNc1ccc(F)c(Oc2ccc(C(F)(F)F)c(Oc3cc(N)ccc3F)c2F)c1
InChIInChI=1S/C19H12F6N2O2/c20-12-4-1-9(26)7-15(12)28-14-6-3-11(19(23,24)25)18(17(14)22)29-16-8-10(27)2-5-13(16)21/h1-8H,26-27H2
InChIKeyOYAGKYDTKTVKGS-UHFFFAOYSA-N
MW414.31 g/mol
LogP5.87
Rot. Bonds4

About 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline

3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline (PubChem CID 18692248) has the molecular formula C19H12F6N2O2 and a molecular weight of 414.31 g/mol. Its IUPAC name is 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline.

Molecular Properties

Compound Name3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline
PubChem CID18692248
Molecular FormulaC19H12F6N2O2
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC Name3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline
SMILESNc1ccc(F)c(Oc2ccc(C(F)(F)F)c(Oc3cc(N)ccc3F)c2F)c1
InChIInChI=1S/C19H12F6N2O2/c20-12-4-1-9(26)7-15(12)28-14-6-3-11(19(23,24)25)18(17(14)22)29-16-8-10(27)2-5-13(16)21/h1-8H,26-27H2
InChIKeyOYAGKYDTKTVKGS-UHFFFAOYSA-N
XLogP5.87
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-amino-2-fluoro-4-(trifluoromethyl)phenoxy]-2-fluoro-4-(trifluoromethyl)phenoxy]-2-fluoro-6-(trifluoromethyl)aniline
CID 18692143
3-[3-[3-amino-4,6-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-4-(trifluoromethyl)phenoxy]-4,6-difluoro-2-(trifluoromethyl)aniline
CID 18691980
3-[3-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenoxy]-2-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)aniline
CID 18692400
3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline
CID 18691777
4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline
CID 54530043
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
5-[3-[5-amino-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)aniline
CID 18691924
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenoxy]-3-(trifluoromethyl)aniline
CID 141306794
3-[5-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-2,6-difluoro-4-(trifluoromethyl)aniline
CID 18692245
4-(5-bromo-2-fluorophenoxy)-3-fluoroaniline
CID 114671642
4-bromo-1-(5-bromo-2-fluorophenoxy)-2-(trifluoromethyl)benzene
CID 114673155
3-[3-(5-amino-2,3-difluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluoroaniline
CID 18692312

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline?
The IUPAC name of 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline (CID 18692248) is 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline.
What is the SMILES notation for 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline?
The canonical SMILES for 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline is Nc1ccc(F)c(Oc2ccc(C(F)(F)F)c(Oc3cc(N)ccc3F)c2F)c1.
What is the InChIKey of 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline?
The InChIKey is OYAGKYDTKTVKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O2/c20-12-4-1-9(26)7-15(12)28-14-6-3-11(19(23,24)25)18(17(14)22)29-16-8-10(27)2-5-13(16)21/h1-8H,26-27H2.
What are the key properties of 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline?
3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline has a molecular weight of 414.31 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-amino-2-fluorophenoxy)-2-fluoro-4-(trifluoromethyl)phenoxy]-4-fluoroaniline is sourced from PubChem (CID 18692248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).