4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline

C29H24F6N2O2 — CID 18793568

IUPAC4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1)c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1
InChIInChI=1S/C29H24F6N2O2/c1-27(2,17-3-9-21(10-4-17)38-25-13-7-19(36)15-23(25)28(30,31)32)18-5-11-22(12-6-18)39-26-14-8-20(37)16-24(26)29(33,34)35/h3-16H,36-37H2,1-2H3
InChIKeyZJKAAVFEXXJDQW-UHFFFAOYSA-N
MW546.51 g/mol
LogP8.80
Rot. Bonds6

About 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline

4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 18793568) has the molecular formula C29H24F6N2O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID18793568
Molecular FormulaC29H24F6N2O2
Molecular Weight546.51 g/mol
Exact Mass546.17
IUPAC Name4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1)c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1
InChIInChI=1S/C29H24F6N2O2/c1-27(2,17-3-9-21(10-4-17)38-25-13-7-19(36)15-23(25)28(30,31)32)18-5-11-22(12-6-18)39-26-14-8-20(37)16-24(26)29(33,34)35/h3-16H,36-37H2,1-2H3
InChIKeyZJKAAVFEXXJDQW-UHFFFAOYSA-N
XLogP8.80
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 58.80
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 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline (CID 18793568) is 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline is CC(C)(c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1)c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is ZJKAAVFEXXJDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2O2/c1-27(2,17-3-9-21(10-4-17)38-25-13-7-19(36)15-23(25)28(30,31)32)18-5-11-22(12-6-18)39-26-14-8-20(37)16-24(26)29(33,34)35/h3-16H,36-37H2,1-2H3.
What are the key properties of 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline?
4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 546.51 g/mol, XLogP of 8.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 18793568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).