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

C26H25F6N3O3 — CID 100990186

IUPAC4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)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([N+](=O)[O-])c1
InChIInChI=1S/C26H25F6N3O3/c1-33(16-24(27,28)29)21-11-7-18(8-12-21)26(38-3,20-5-4-6-23(15-20)35(36)37)19-9-13-22(14-10-19)34(2)17-25(30,31)32/h4-15H,16-17H2,1-3H3
InChIKeyJFEQJQRXCDCDER-UHFFFAOYSA-N
MW541.49 g/mol
LogP6.53
Rot. Bonds9

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

4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 100990186) has the molecular formula C26H25F6N3O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID100990186
Molecular FormulaC26H25F6N3O3
Molecular Weight541.49 g/mol
Exact Mass541.18
IUPAC Name4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)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([N+](=O)[O-])c1
InChIInChI=1S/C26H25F6N3O3/c1-33(16-24(27,28)29)21-11-7-18(8-12-21)26(38-3,20-5-4-6-23(15-20)35(36)37)19-9-13-22(14-10-19)34(2)17-25(30,31)32/h4-15H,16-17H2,1-3H3
InChIKeyJFEQJQRXCDCDER-UHFFFAOYSA-N
XLogP6.53
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
(3-nitrophenyl)-diphenylmethanol
CID 2936242
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
1-nitro-3-(trichloromethyl)benzene
CID 2777269
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
CID 121223954

Frequently Asked Questions

What is the IUPAC name of 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 100990186) is 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)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([N+](=O)[O-])c1.
What is the InChIKey of 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is JFEQJQRXCDCDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O3/c1-33(16-24(27,28)29)21-11-7-18(8-12-21)26(38-3,20-5-4-6-23(15-20)35(36)37)19-9-13-22(14-10-19)34(2)17-25(30,31)32/h4-15H,16-17H2,1-3H3.
What are the key properties of 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 541.49 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 100990186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).