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

C19H11F7N2O2 — CID 18691896

IUPAC3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline
SMILESNc1cc(F)cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)cc(F)c3)c2F)c1
InChIInChI=1S/C19H11F7N2O2/c20-8-1-10(27)5-12(3-8)29-15-7-14(22)16(19(24,25)26)18(17(15)23)30-13-4-9(21)2-11(28)6-13/h1-7H,27-28H2
InChIKeyDIUSCJXUIVXWFH-UHFFFAOYSA-N
MW432.30 g/mol
LogP6.01
Rot. Bonds4

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

3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline (PubChem CID 18691896) has the molecular formula C19H11F7N2O2 and a molecular weight of 432.30 g/mol. Its IUPAC name is 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline.

Molecular Properties

Compound Name3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline
PubChem CID18691896
Molecular FormulaC19H11F7N2O2
Molecular Weight432.30 g/mol
Exact Mass432.07
IUPAC Name3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline
SMILESNc1cc(F)cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)cc(F)c3)c2F)c1
InChIInChI=1S/C19H11F7N2O2/c20-8-1-10(27)5-12(3-8)29-15-7-14(22)16(19(24,25)26)18(17(15)23)30-13-4-9(21)2-11(28)6-13/h1-7H,27-28H2
InChIKeyDIUSCJXUIVXWFH-UHFFFAOYSA-N
XLogP6.01
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.30
LogP ≤ 56.01
H-Bond Donors ≤ 52
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 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline?
The IUPAC name of 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline (CID 18691896) is 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline.
What is the SMILES notation for 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline?
The canonical SMILES for 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline is Nc1cc(F)cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)cc(F)c3)c2F)c1.
What is the InChIKey of 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline?
The InChIKey is DIUSCJXUIVXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F7N2O2/c20-8-1-10(27)5-12(3-8)29-15-7-14(22)16(19(24,25)26)18(17(15)23)30-13-4-9(21)2-11(28)6-13/h1-7H,27-28H2.
What are the key properties of 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline?
3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline has a molecular weight of 432.30 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline is sourced from PubChem (CID 18691896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).