3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline

C20H10F10N2O2 — CID 18692084

IUPAC3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline
SMILESNc1cc(F)c(F)c(Oc2cc(Oc3cc(N)cc(F)c3F)c(C(F)(F)F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H10F10N2O2/c21-11-1-7(31)3-14(17(11)23)33-9-5-10(19(25,26)27)16(20(28,29)30)13(6-9)34-15-4-8(32)2-12(22)18(15)24/h1-6H,31-32H2
InChIKeySZBJPVDTYCAEGL-UHFFFAOYSA-N
MW500.29 g/mol
LogP7.03
Rot. Bonds4

About 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline

3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline (PubChem CID 18692084) has the molecular formula C20H10F10N2O2 and a molecular weight of 500.29 g/mol. Its IUPAC name is 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline.

Molecular Properties

Compound Name3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline
PubChem CID18692084
Molecular FormulaC20H10F10N2O2
Molecular Weight500.29 g/mol
Exact Mass500.06
IUPAC Name3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline
SMILESNc1cc(F)c(F)c(Oc2cc(Oc3cc(N)cc(F)c3F)c(C(F)(F)F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H10F10N2O2/c21-11-1-7(31)3-14(17(11)23)33-9-5-10(19(25,26)27)16(20(28,29)30)13(6-9)34-15-4-8(32)2-12(22)18(15)24/h1-6H,31-32H2
InChIKeySZBJPVDTYCAEGL-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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Related Compounds

3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline
CID 18691816
3-[3-(5-amino-2,3-difluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluoroaniline
CID 18692312
5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline
CID 18691823
5-[5-[3-amino-4,5-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,3-bis(trifluoromethyl)aniline
CID 18691812
5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
CID 18692023
3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline
CID 18692220
3-[3-(3-amino-5-fluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroaniline
CID 18691896
3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline
CID 18692319
3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline
CID 18692065
5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
CID 18692050
5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 18691894
5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 18692206

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline?
The IUPAC name of 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline (CID 18692084) is 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline.
What is the SMILES notation for 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline?
The canonical SMILES for 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline is Nc1cc(F)c(F)c(Oc2cc(Oc3cc(N)cc(F)c3F)c(C(F)(F)F)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline?
The InChIKey is SZBJPVDTYCAEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F10N2O2/c21-11-1-7(31)3-14(17(11)23)33-9-5-10(19(25,26)27)16(20(28,29)30)13(6-9)34-15-4-8(32)2-12(22)18(15)24/h1-6H,31-32H2.
What are the key properties of 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline?
3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline 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 3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline is sourced from PubChem (CID 18692084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).