2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline

C43H36F6N2O2 — CID 141169986

IUPAC2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline
SMILESCc1cc(C)c(-c2ccc(Oc3ccccc3N)cc2)c(C(c2cc(C)cc(C)c2-c2ccc(Oc3ccccc3N)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C43H36F6N2O2/c1-25-21-27(3)39(29-13-17-31(18-14-29)52-37-11-7-5-9-35(37)50)33(23-25)41(42(44,45)46,43(47,48)49)34-24-26(2)22-28(4)40(34)30-15-19-32(20-16-30)53-38-12-8-6-10-36(38)51/h5-24H,50-51H2,1-4H3
InChIKeyIUELKLBMLDQUST-UHFFFAOYSA-N
MW726.76 g/mol
LogP12.41
Rot. Bonds8

About 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline

2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline (PubChem CID 141169986) has the molecular formula C43H36F6N2O2 and a molecular weight of 726.76 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline
PubChem CID141169986
Molecular FormulaC43H36F6N2O2
Molecular Weight726.76 g/mol
Exact Mass726.27
IUPAC Name2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline
SMILESCc1cc(C)c(-c2ccc(Oc3ccccc3N)cc2)c(C(c2cc(C)cc(C)c2-c2ccc(Oc3ccccc3N)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C43H36F6N2O2/c1-25-21-27(3)39(29-13-17-31(18-14-29)52-37-11-7-5-9-35(37)50)33(23-25)41(42(44,45)46,43(47,48)49)34-24-26(2)22-28(4)40(34)30-15-19-32(20-16-30)53-38-12-8-6-10-36(38)51/h5-24H,50-51H2,1-4H3
InChIKeyIUELKLBMLDQUST-UHFFFAOYSA-N
XLogP12.41
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.76
LogP ≤ 512.41
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 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline?
The IUPAC name of 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline (CID 141169986) is 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline.
What is the SMILES notation for 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline?
The canonical SMILES for 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline is Cc1cc(C)c(-c2ccc(Oc3ccccc3N)cc2)c(C(c2cc(C)cc(C)c2-c2ccc(Oc3ccccc3N)cc2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline?
The InChIKey is IUELKLBMLDQUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F6N2O2/c1-25-21-27(3)39(29-13-17-31(18-14-29)52-37-11-7-5-9-35(37)50)33(23-25)41(42(44,45)46,43(47,48)49)34-24-26(2)22-28(4)40(34)30-15-19-32(20-16-30)53-38-12-8-6-10-36(38)51/h5-24H,50-51H2,1-4H3.
What are the key properties of 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline?
2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline has a molecular weight of 726.76 g/mol, XLogP of 12.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[4-(2-aminophenoxy)phenyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,6-dimethylphenyl]phenoxy]aniline is sourced from PubChem (CID 141169986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).