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

C21H9F13N2O2 — CID 18691894

IUPAC5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3F)cc(C(F)(F)F)c2)c(F)c(C(F)(F)F)c1F
InChIInChI=1S/C21H9F13N2O2/c22-15-9(35)4-11(17(24)13(15)20(29,30)31)37-7-1-6(19(26,27)28)2-8(3-7)38-12-5-10(36)16(23)14(18(12)25)21(32,33)34/h1-5H,35-36H2
InChIKeyMVORHDJLNUDCLL-UHFFFAOYSA-N
MW568.29 g/mol
LogP8.05
Rot. Bonds4

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

5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline (PubChem CID 18691894) has the molecular formula C21H9F13N2O2 and a molecular weight of 568.29 g/mol. Its IUPAC name is 5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline
PubChem CID18691894
Molecular FormulaC21H9F13N2O2
Molecular Weight568.29 g/mol
Exact Mass568.05
IUPAC Name5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3F)cc(C(F)(F)F)c2)c(F)c(C(F)(F)F)c1F
InChIInChI=1S/C21H9F13N2O2/c22-15-9(35)4-11(17(24)13(15)20(29,30)31)37-7-1-6(19(26,27)28)2-8(3-7)38-12-5-10(36)16(23)14(18(12)25)21(32,33)34/h1-5H,35-36H2
InChIKeyMVORHDJLNUDCLL-UHFFFAOYSA-N
XLogP8.05
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.29
LogP ≤ 58.05
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-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline?
The IUPAC name of 5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline (CID 18691894) is 5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline?
The canonical SMILES for 5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline is Nc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3F)cc(C(F)(F)F)c2)c(F)c(C(F)(F)F)c1F.
What is the InChIKey of 5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline?
The InChIKey is MVORHDJLNUDCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F13N2O2/c22-15-9(35)4-11(17(24)13(15)20(29,30)31)37-7-1-6(19(26,27)28)2-8(3-7)38-12-5-10(36)16(23)14(18(12)25)21(32,33)34/h1-5H,35-36H2.
What are the key properties of 5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline?
5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline has a molecular weight of 568.29 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-amino-2,4-difluoro-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-2,4-difluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 18691894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).