3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline

C21H7F15N2O2 — CID 18691877

IUPAC3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline
SMILESNc1c(F)c(Oc2ccc(C(F)(F)F)c(Oc3c(F)c(N)c(C(F)(F)F)c(F)c3F)c2)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C21H7F15N2O2/c22-9-7(20(31,32)33)15(37)13(26)17(11(9)24)39-4-1-2-5(19(28,29)30)6(3-4)40-18-12(25)10(23)8(21(34,35)36)16(38)14(18)27/h1-3H,37-38H2
InChIKeyRTKIUHAQYYAOKX-UHFFFAOYSA-N
MW604.27 g/mol
LogP8.33
Rot. Bonds4

About 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline

3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline (PubChem CID 18691877) has the molecular formula C21H7F15N2O2 and a molecular weight of 604.27 g/mol. Its IUPAC name is 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline
PubChem CID18691877
Molecular FormulaC21H7F15N2O2
Molecular Weight604.27 g/mol
Exact Mass604.03
IUPAC Name3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline
SMILESNc1c(F)c(Oc2ccc(C(F)(F)F)c(Oc3c(F)c(N)c(C(F)(F)F)c(F)c3F)c2)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C21H7F15N2O2/c22-9-7(20(31,32)33)15(37)13(26)17(11(9)24)39-4-1-2-5(19(28,29)30)6(3-4)40-18-12(25)10(23)8(21(34,35)36)16(38)14(18)27/h1-3H,37-38H2
InChIKeyRTKIUHAQYYAOKX-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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline (CID 18691877) is 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline is Nc1c(F)c(Oc2ccc(C(F)(F)F)c(Oc3c(F)c(N)c(C(F)(F)F)c(F)c3F)c2)c(F)c(F)c1C(F)(F)F.
What is the InChIKey of 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline?
The InChIKey is RTKIUHAQYYAOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7F15N2O2/c22-9-7(20(31,32)33)15(37)13(26)17(11(9)24)39-4-1-2-5(19(28,29)30)6(3-4)40-18-12(25)10(23)8(21(34,35)36)16(38)14(18)27/h1-3H,37-38H2.
What are the key properties of 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline?
3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(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 3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 18691877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).