4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline

C40H30F6N2O — CID 23593159

IUPAC4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C40H30F6N2O/c1-27-3-5-28(6-4-27)29-7-13-34(14-8-29)48(35-17-11-31(12-18-35)40(44,45)46)36-21-25-38(26-22-36)49-37-23-19-33(20-24-37)47(2)32-15-9-30(10-16-32)39(41,42)43/h3-26H,1-2H3
InChIKeyVXUUGGMWHPWUNU-UHFFFAOYSA-N
MW668.68 g/mol
LogP12.73
Rot. Bonds8

About 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline

4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 23593159) has the molecular formula C40H30F6N2O and a molecular weight of 668.68 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID23593159
Molecular FormulaC40H30F6N2O
Molecular Weight668.68 g/mol
Exact Mass668.23
IUPAC Name4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C40H30F6N2O/c1-27-3-5-28(6-4-27)29-7-13-34(14-8-29)48(35-17-11-31(12-18-35)40(44,45)46)36-21-25-38(26-22-36)49-37-23-19-33(20-24-37)47(2)32-15-9-30(10-16-32)39(41,42)43/h3-26H,1-2H3
InChIKeyVXUUGGMWHPWUNU-UHFFFAOYSA-N
XLogP12.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 23593159) is 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline is Cc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is VXUUGGMWHPWUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F6N2O/c1-27-3-5-28(6-4-27)29-7-13-34(14-8-29)48(35-17-11-31(12-18-35)40(44,45)46)36-21-25-38(26-22-36)49-37-23-19-33(20-24-37)47(2)32-15-9-30(10-16-32)39(41,42)43/h3-26H,1-2H3.
What are the key properties of 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline?
4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 668.68 g/mol, XLogP of 12.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 23593159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).