N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline

C40H30F6N2O2 — CID 18938694

IUPACN-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline
SMILESFC(F)(F)COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H30F6N2O2/c41-39(42,43)27-49-37-23-19-35(20-24-37)47(31-7-3-1-4-8-31)33-15-11-29(12-16-33)30-13-17-34(18-14-30)48(32-9-5-2-6-10-32)36-21-25-38(26-22-36)50-28-40(44,45)46/h1-26H,27-28H2
InChIKeyGGUFUEBMLMAAIF-UHFFFAOYSA-N
MW684.68 g/mol
LogP12.18
Rot. Bonds11

About N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline

N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline (PubChem CID 18938694) has the molecular formula C40H30F6N2O2 and a molecular weight of 684.68 g/mol. Its IUPAC name is N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline.

Molecular Properties

Compound NameN-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline
PubChem CID18938694
Molecular FormulaC40H30F6N2O2
Molecular Weight684.68 g/mol
Exact Mass684.22
IUPAC NameN-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline
SMILESFC(F)(F)COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H30F6N2O2/c41-39(42,43)27-49-37-23-19-35(20-24-37)47(31-7-3-1-4-8-31)33-15-11-29(12-16-33)30-13-17-34(18-14-30)48(32-9-5-2-6-10-32)36-21-25-38(26-22-36)50-28-40(44,45)46/h1-26H,27-28H2
InChIKeyGGUFUEBMLMAAIF-UHFFFAOYSA-N
XLogP12.18
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline?
The IUPAC name of N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline (CID 18938694) is N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline.
What is the SMILES notation for N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline?
The canonical SMILES for N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline is FC(F)(F)COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCC(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline?
The InChIKey is GGUFUEBMLMAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F6N2O2/c41-39(42,43)27-49-37-23-19-35(20-24-37)47(31-7-3-1-4-8-31)33-15-11-29(12-16-33)30-13-17-34(18-14-30)48(32-9-5-2-6-10-32)36-21-25-38(26-22-36)50-28-40(44,45)46/h1-26H,27-28H2.
What are the key properties of N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline?
N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline has a molecular weight of 684.68 g/mol, XLogP of 12.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino)phenyl]aniline is sourced from PubChem (CID 18938694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).