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

C26H26F6N2 — CID 100990166

IUPACN-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1ccc(C(c2ccc(N(C)CC(F)(F)F)cc2)c2ccc(N(C)CC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H26F6N2/c1-18-4-6-19(7-5-18)24(20-8-12-22(13-9-20)33(2)16-25(27,28)29)21-10-14-23(15-11-21)34(3)17-26(30,31)32/h4-15,24H,16-17H2,1-3H3
InChIKeyAYMDFZPAXVCNQJ-UHFFFAOYSA-N
MW480.50 g/mol
LogP7.17
Rot. Bonds7

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

N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 100990166) has the molecular formula C26H26F6N2 and a molecular weight of 480.50 g/mol. Its IUPAC name is N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID100990166
Molecular FormulaC26H26F6N2
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC NameN-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1ccc(C(c2ccc(N(C)CC(F)(F)F)cc2)c2ccc(N(C)CC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H26F6N2/c1-18-4-6-19(7-5-18)24(20-8-12-22(13-9-20)33(2)16-25(27,28)29)21-10-14-23(15-11-21)34(3)17-26(30,31)32/h4-15,24H,16-17H2,1-3H3
InChIKeyAYMDFZPAXVCNQJ-UHFFFAOYSA-N
XLogP7.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

4-[(1R)-1-aminoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 78934960
4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257725
3,4-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257757
N'-methyl-1-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60892131
N-methyl-N-(2,2,2-trifluoroethyl)pyridin-4-amine
CID 115257828
N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 10262797
N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 60890448
4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 100990177
3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-ol
CID 63193525
N-ethyl-N,4-dimethylaniline
CID 3036494
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine
CID 66454941

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline (CID 100990166) is N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline is Cc1ccc(C(c2ccc(N(C)CC(F)(F)F)cc2)c2ccc(N(C)CC(F)(F)F)cc2)cc1.
What is the InChIKey of N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is AYMDFZPAXVCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N2/c1-18-4-6-19(7-5-18)24(20-8-12-22(13-9-20)33(2)16-25(27,28)29)21-10-14-23(15-11-21)34(3)17-26(30,31)32/h4-15,24H,16-17H2,1-3H3.
What are the key properties of N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline?
N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 480.50 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 100990166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).