4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline

C27H28F6N2O — CID 100990177

IUPAC4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCOC(c1ccc(N(C)CC(F)(F)F)cc1)(c1ccc(N(C)CC(F)(F)F)cc1)c1cccc(C)c1
InChIInChI=1S/C27H28F6N2O/c1-19-6-5-7-22(16-19)27(36-4,20-8-12-23(13-9-20)34(2)17-25(28,29)30)21-10-14-24(15-11-21)35(3)18-26(31,32)33/h5-16H,17-18H2,1-4H3
InChIKeyZBRBJHZLOZFUBI-UHFFFAOYSA-N
MW510.52 g/mol
LogP6.93
Rot. Bonds8

About 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline

4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 100990177) has the molecular formula C27H28F6N2O and a molecular weight of 510.52 g/mol. Its IUPAC name is 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID100990177
Molecular FormulaC27H28F6N2O
Molecular Weight510.52 g/mol
Exact Mass510.21
IUPAC Name4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCOC(c1ccc(N(C)CC(F)(F)F)cc1)(c1ccc(N(C)CC(F)(F)F)cc1)c1cccc(C)c1
InChIInChI=1S/C27H28F6N2O/c1-19-6-5-7-22(16-19)27(36-4,20-8-12-23(13-9-20)34(2)17-25(28,29)30)21-10-14-24(15-11-21)35(3)18-26(31,32)33/h5-16H,17-18H2,1-4H3
InChIKeyZBRBJHZLOZFUBI-UHFFFAOYSA-N
XLogP6.93
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 100990177) is 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline is COC(c1ccc(N(C)CC(F)(F)F)cc1)(c1ccc(N(C)CC(F)(F)F)cc1)c1cccc(C)c1.
What is the InChIKey of 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is ZBRBJHZLOZFUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O/c1-19-6-5-7-22(16-19)27(36-4,20-8-12-23(13-9-20)34(2)17-25(28,29)30)21-10-14-24(15-11-21)35(3)18-26(31,32)33/h5-16H,17-18H2,1-4H3.
What are the key properties of 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 510.52 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 100990177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).