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

C27H18F9N3O3 — CID 102402661

IUPAC4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2cc(Oc3ccc(N)cc3C(F)(F)F)cc(Oc3ccc(N)cc3C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C27H18F9N3O3/c28-25(29,30)19-7-13(37)1-4-22(19)40-16-10-17(41-23-5-2-14(38)8-20(23)26(31,32)33)12-18(11-16)42-24-6-3-15(39)9-21(24)27(34,35)36/h1-12H,37-39H2
InChIKeyIHZUMPNXUUHJNH-UHFFFAOYSA-N
MW603.44 g/mol
LogP8.87
Rot. Bonds6

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

4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 102402661) has the molecular formula C27H18F9N3O3 and a molecular weight of 603.44 g/mol. Its IUPAC name is 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID102402661
Molecular FormulaC27H18F9N3O3
Molecular Weight603.44 g/mol
Exact Mass603.12
IUPAC Name4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2cc(Oc3ccc(N)cc3C(F)(F)F)cc(Oc3ccc(N)cc3C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C27H18F9N3O3/c28-25(29,30)19-7-13(37)1-4-22(19)40-16-10-17(41-23-5-2-14(38)8-20(23)26(31,32)33)12-18(11-16)42-24-6-3-15(39)9-21(24)27(34,35)36/h1-12H,37-39H2
InChIKeyIHZUMPNXUUHJNH-UHFFFAOYSA-N
XLogP8.87
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.44
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline (CID 102402661) is 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2cc(Oc3ccc(N)cc3C(F)(F)F)cc(Oc3ccc(N)cc3C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is IHZUMPNXUUHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F9N3O3/c28-25(29,30)19-7-13(37)1-4-22(19)40-16-10-17(41-23-5-2-14(38)8-20(23)26(31,32)33)12-18(11-16)42-24-6-3-15(39)9-21(24)27(34,35)36/h1-12H,37-39H2.
What are the key properties of 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline?
4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 603.44 g/mol, XLogP of 8.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 102402661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).