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

C21H7F15N2O2 — CID 18692206

IUPAC5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3F)c(C(F)(F)F)c(F)c2F)c(F)c(C(F)(F)F)c1F
InChIInChI=1S/C21H7F15N2O2/c22-13-4(37)1-7(15(24)11(13)20(31,32)33)39-6-3-9(17(26)18(27)10(6)19(28,29)30)40-8-2-5(38)14(23)12(16(8)25)21(34,35)36/h1-3H,37-38H2
InChIKeyPGBPIAJKVTWRMC-UHFFFAOYSA-N
MW604.27 g/mol
LogP8.33
Rot. Bonds4

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

5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline (PubChem CID 18692206) has the molecular formula C21H7F15N2O2 and a molecular weight of 604.27 g/mol. Its IUPAC name is 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline
PubChem CID18692206
Molecular FormulaC21H7F15N2O2
Molecular Weight604.27 g/mol
Exact Mass604.03
IUPAC Name5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3F)c(C(F)(F)F)c(F)c2F)c(F)c(C(F)(F)F)c1F
InChIInChI=1S/C21H7F15N2O2/c22-13-4(37)1-7(15(24)11(13)20(31,32)33)39-6-3-9(17(26)18(27)10(6)19(28,29)30)40-8-2-5(38)14(23)12(16(8)25)21(34,35)36/h1-3H,37-38H2
InChIKeyPGBPIAJKVTWRMC-UHFFFAOYSA-N
XLogP8.33
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.27
LogP ≤ 58.33
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

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-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline
CID 139795392
5-[3-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-2,3-difluoro-4-(trifluoromethyl)aniline
CID 18692347
5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
CID 18692023
5-ethyl-2,3-difluoro-4-(trifluoromethyl)aniline
CID 177009324
3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline
CID 18692084
5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
CID 18692050
3-[3-(5-amino-2,3-difluorophenoxy)-2,5-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluoroaniline
CID 18692312
3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline
CID 18691816
3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline
CID 176776154
5-[5-[3-amino-4,5-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,3-bis(trifluoromethyl)aniline
CID 18691812
3-[3-[5-amino-2,3-difluoro-6-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-4,5-difluoro-2-(trifluoromethyl)aniline
CID 18692210

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline?
The IUPAC name of 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline (CID 18692206) is 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline?
The canonical SMILES for 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline is Nc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3F)c(C(F)(F)F)c(F)c2F)c(F)c(C(F)(F)F)c1F.
What is the InChIKey of 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline?
The InChIKey is PGBPIAJKVTWRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7F15N2O2/c22-13-4(37)1-7(15(24)11(13)20(31,32)33)39-6-3-9(17(26)18(27)10(6)19(28,29)30)40-8-2-5(38)14(23)12(16(8)25)21(34,35)36/h1-3H,37-38H2.
What are the key properties of 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline?
5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline has a molecular weight of 604.27 g/mol, XLogP of 8.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 18692206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).