6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane

C21H20BrF3N2O — CID 168904680

IUPAC6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c1C#N
InChIInChI=1S/C19H14BrF3N2O.C2H6/c1-4-9-25(3)18-12(2)15(10-17(20)16(18)11-24)13-5-7-14(8-6-13)26-19(21,22)23;1-2/h5-8,10H,1-3H3;1-2H3
InChIKeyYJIQCRFMXHYUCK-UHFFFAOYSA-N
MW453.30 g/mol
LogP6.64
Rot. Bonds3

About 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane

6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane (PubChem CID 168904680) has the molecular formula C21H20BrF3N2O and a molecular weight of 453.30 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane.

Molecular Properties

Compound Name6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane
PubChem CID168904680
Molecular FormulaC21H20BrF3N2O
Molecular Weight453.30 g/mol
Exact Mass452.07
IUPAC Name6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c1C#N
InChIInChI=1S/C19H14BrF3N2O.C2H6/c1-4-9-25(3)18-12(2)15(10-17(20)16(18)11-24)13-5-7-14(8-6-13)26-19(21,22)23;1-2/h5-8,10H,1-3H3;1-2H3
InChIKeyYJIQCRFMXHYUCK-UHFFFAOYSA-N
XLogP6.64
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane 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

6-Bromo-2-[but-2-ynyl(methyl)amino]-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168904609
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
2-bromo-3-(bromomethyl)-N,6-dimethyl-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904679
6-Bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168904681
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane
CID 168904687
5-bromo-N-but-1-ynyl-N,2-dimethyl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 168904728
6-Bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile
CID 168904735
Ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168904938
6-Bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane
CID 168905106
6-Bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile
CID 168905107
6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168905186
2-[But-2-ynyl(methyl)amino]-3-methyl-6-[2-(methylamino)ethyl]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168905295

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane?
The IUPAC name of 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane (CID 168904680) is 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane.
What is the SMILES notation for 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane?
The canonical SMILES for 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane is CC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c1C#N.
What is the InChIKey of 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane?
The InChIKey is YJIQCRFMXHYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N2O.C2H6/c1-4-9-25(3)18-12(2)15(10-17(20)16(18)11-24)13-5-7-14(8-6-13)26-19(21,22)23;1-2/h5-8,10H,1-3H3;1-2H3.
What are the key properties of 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane?
6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane has a molecular weight of 453.30 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane is sourced from PubChem (CID 168904680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).