3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline

C41H30F6N2O2 — CID 87389463

IUPAC3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline
SMILESCc1cc(C2(c3ccc(Oc4cc(N)ccc4C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C41H30F6N2O2/c1-23-19-25(11-17-35(23)50-37-21-27(48)13-15-33(37)40(42,43)44)39(31-9-5-3-7-29(31)30-8-4-6-10-32(30)39)26-12-18-36(24(2)20-26)51-38-22-28(49)14-16-34(38)41(45,46)47/h3-22H,48-49H2,1-2H3
InChIKeyPZDWPSCJXJGCRG-UHFFFAOYSA-N
MW696.69 g/mol
LogP11.45
Rot. Bonds6

About 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline

3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline (PubChem CID 87389463) has the molecular formula C41H30F6N2O2 and a molecular weight of 696.69 g/mol. Its IUPAC name is 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline
PubChem CID87389463
Molecular FormulaC41H30F6N2O2
Molecular Weight696.69 g/mol
Exact Mass696.22
IUPAC Name3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline
SMILESCc1cc(C2(c3ccc(Oc4cc(N)ccc4C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C41H30F6N2O2/c1-23-19-25(11-17-35(23)50-37-21-27(48)13-15-33(37)40(42,43)44)39(31-9-5-3-7-29(31)30-8-4-6-10-32(30)39)26-12-18-36(24(2)20-26)51-38-22-28(49)14-16-34(38)41(45,46)47/h3-22H,48-49H2,1-2H3
InChIKeyPZDWPSCJXJGCRG-UHFFFAOYSA-N
XLogP11.45
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.69
LogP ≤ 511.45
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 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline (CID 87389463) is 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline is Cc1cc(C2(c3ccc(Oc4cc(N)ccc4C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1cc(N)ccc1C(F)(F)F.
What is the InChIKey of 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline?
The InChIKey is PZDWPSCJXJGCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F6N2O2/c1-23-19-25(11-17-35(23)50-37-21-27(48)13-15-33(37)40(42,43)44)39(31-9-5-3-7-29(31)30-8-4-6-10-32(30)39)26-12-18-36(24(2)20-26)51-38-22-28(49)14-16-34(38)41(45,46)47/h3-22H,48-49H2,1-2H3.
What are the key properties of 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline?
3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline has a molecular weight of 696.69 g/mol, XLogP of 11.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 87389463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).