6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile

C21H19BrF4N2O — CID 168904735

IUPAC6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile
SMILESCCC(C)=CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(Br)c1C#N
InChIInChI=1S/C21H19BrF4N2O/c1-5-12(2)11-28(4)20-13(3)16(9-18(22)17(20)10-27)15-7-6-14(8-19(15)23)29-21(24,25)26/h6-9,11H,5H2,1-4H3
InChIKeyUQLAAIIWHCKYMF-UHFFFAOYSA-N
MW471.29 g/mol
LogP7.08
Rot. Bonds5

About 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile

6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile (PubChem CID 168904735) has the molecular formula C21H19BrF4N2O and a molecular weight of 471.29 g/mol. Its IUPAC name is 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile.

Molecular Properties

Compound Name6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile
PubChem CID168904735
Molecular FormulaC21H19BrF4N2O
Molecular Weight471.29 g/mol
Exact Mass470.06
IUPAC Name6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile
SMILESCCC(C)=CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(Br)c1C#N
InChIInChI=1S/C21H19BrF4N2O/c1-5-12(2)11-28(4)20-13(3)16(9-18(22)17(20)10-27)15-7-6-14(8-19(15)23)29-21(24,25)26/h6-9,11H,5H2,1-4H3
InChIKeyUQLAAIIWHCKYMF-UHFFFAOYSA-N
XLogP7.08
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.29
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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;ethane
CID 168904680
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(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
3-methyl-6-[2-(methylamino)ethyl]-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168905197
6-Bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane
CID 168905300

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile?
The IUPAC name of 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile (CID 168904735) is 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile.
What is the SMILES notation for 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile?
The canonical SMILES for 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile is CCC(C)=CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(Br)c1C#N.
What is the InChIKey of 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile?
The InChIKey is UQLAAIIWHCKYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF4N2O/c1-5-12(2)11-28(4)20-13(3)16(9-18(22)17(20)10-27)15-7-6-14(8-19(15)23)29-21(24,25)26/h6-9,11H,5H2,1-4H3.
What are the key properties of 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile?
6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile has a molecular weight of 471.29 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile is sourced from PubChem (CID 168904735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).