2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline

C41H30F6N2O2 — CID 87388699

IUPAC2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline
SMILESCc1cc(C2(c3ccc(Oc4c(N)cccc4C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1c(N)cccc1C(F)(F)F
InChIInChI=1S/C41H30F6N2O2/c1-23-21-25(17-19-35(23)50-37-31(40(42,43)44)13-7-15-33(37)48)39(29-11-5-3-9-27(29)28-10-4-6-12-30(28)39)26-18-20-36(24(2)22-26)51-38-32(41(45,46)47)14-8-16-34(38)49/h3-22H,48-49H2,1-2H3
InChIKeyUHXAXTUCASRGPB-UHFFFAOYSA-N
MW696.69 g/mol
LogP11.45
Rot. Bonds6

About 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline

2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline (PubChem CID 87388699) has the molecular formula C41H30F6N2O2 and a molecular weight of 696.69 g/mol. Its IUPAC name is 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline
PubChem CID87388699
Molecular FormulaC41H30F6N2O2
Molecular Weight696.69 g/mol
Exact Mass696.22
IUPAC Name2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline
SMILESCc1cc(C2(c3ccc(Oc4c(N)cccc4C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1c(N)cccc1C(F)(F)F
InChIInChI=1S/C41H30F6N2O2/c1-23-21-25(17-19-35(23)50-37-31(40(42,43)44)13-7-15-33(37)48)39(29-11-5-3-9-27(29)28-10-4-6-12-30(28)39)26-18-20-36(24(2)22-26)51-38-32(41(45,46)47)14-8-16-34(38)49/h3-22H,48-49H2,1-2H3
InChIKeyUHXAXTUCASRGPB-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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Related Compounds

3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline
CID 87389463
3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline
CID 67408872
9,9-bis(4-ethoxy-3-methylphenyl)fluorene
CID 143337003
3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol
CID 57260014
2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol
CID 22979019
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline;4-[4-[9-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-phenylphenyl]fluoren-9-yl]-2-phenylphenoxy]-3-(trifluoromethyl)aniline
CID 159976538
9,9-bis[4-amino-3-methyl-5-(trifluoromethyl)phenyl]fluoren-2-ol
CID 138680395
4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline
CID 67411542
2-[4-[9-[4-(2-amino-3-methylphenoxy)-3-phenylphenyl]fluoren-9-yl]-2-phenylphenoxy]-6-methylaniline
CID 139768943
4-[9-[4-hydroxy-3-(trifluoromethyl)phenyl]fluoren-9-yl]-2-(trifluoromethyl)phenol
CID 87557614
2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline
CID 67411083
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline (CID 87388699) is 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline is Cc1cc(C2(c3ccc(Oc4c(N)cccc4C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1c(N)cccc1C(F)(F)F.
What is the InChIKey of 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is UHXAXTUCASRGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F6N2O2/c1-23-21-25(17-19-35(23)50-37-31(40(42,43)44)13-7-15-33(37)48)39(29-11-5-3-9-27(29)28-10-4-6-12-30(28)39)26-18-20-36(24(2)22-26)51-38-32(41(45,46)47)14-8-16-34(38)49/h3-22H,48-49H2,1-2H3.
What are the key properties of 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline?
2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(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 2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 87388699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).