5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline

C20H10F10N2O2 — CID 18692418

IUPAC5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline
SMILESNc1cc(Oc2c(F)c(Oc3ccc(F)c(N)c3)c(C(F)(F)F)c(F)c2C(F)(F)F)ccc1F
InChIInChI=1S/C20H10F10N2O2/c21-9-3-1-7(5-11(9)31)33-17-13(19(25,26)27)15(23)14(20(28,29)30)18(16(17)24)34-8-2-4-10(22)12(32)6-8/h1-6H,31-32H2
InChIKeyKOQZVYOJONGXFP-UHFFFAOYSA-N
MW500.29 g/mol
LogP7.03
Rot. Bonds4

About 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline

5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline (PubChem CID 18692418) has the molecular formula C20H10F10N2O2 and a molecular weight of 500.29 g/mol. Its IUPAC name is 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline.

Molecular Properties

Compound Name5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline
PubChem CID18692418
Molecular FormulaC20H10F10N2O2
Molecular Weight500.29 g/mol
Exact Mass500.06
IUPAC Name5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline
SMILESNc1cc(Oc2c(F)c(Oc3ccc(F)c(N)c3)c(C(F)(F)F)c(F)c2C(F)(F)F)ccc1F
InChIInChI=1S/C20H10F10N2O2/c21-9-3-1-7(5-11(9)31)33-17-13(19(25,26)27)15(23)14(20(28,29)30)18(16(17)24)34-8-2-4-10(22)12(32)6-8/h1-6H,31-32H2
InChIKeyKOQZVYOJONGXFP-UHFFFAOYSA-N
XLogP7.03
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.29
LogP ≤ 57.03
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 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline?
The IUPAC name of 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline (CID 18692418) is 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline.
What is the SMILES notation for 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline?
The canonical SMILES for 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline is Nc1cc(Oc2c(F)c(Oc3ccc(F)c(N)c3)c(C(F)(F)F)c(F)c2C(F)(F)F)ccc1F.
What is the InChIKey of 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline?
The InChIKey is KOQZVYOJONGXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F10N2O2/c21-9-3-1-7(5-11(9)31)33-17-13(19(25,26)27)15(23)14(20(28,29)30)18(16(17)24)34-8-2-4-10(22)12(32)6-8/h1-6H,31-32H2.
What are the key properties of 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline?
5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline has a molecular weight of 500.29 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-amino-4-fluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2-fluoroaniline is sourced from PubChem (CID 18692418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).