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

C21H20BrF3N2O — CID 168905186

IUPAC6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c1C#N
InChIInChI=1S/C21H20BrF3N2O/c1-5-13(2)12-27(4)20-14(3)17(10-19(22)18(20)11-26)15-6-8-16(9-7-15)28-21(23,24)25/h6-10,12H,5H2,1-4H3/b13-12+
InChIKeyVXCVCYSGOWXSMJ-OUKQBFOZSA-N
MW453.30 g/mol
LogP6.94
Rot. Bonds5

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

6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 168905186) has the molecular formula C21H20BrF3N2O and a molecular weight of 453.30 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID168905186
Molecular FormulaC21H20BrF3N2O
Molecular Weight453.30 g/mol
Exact Mass452.07
IUPAC Name6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c1C#N
InChIInChI=1S/C21H20BrF3N2O/c1-5-13(2)12-27(4)20-14(3)17(10-19(22)18(20)11-26)15-6-8-16(9-7-15)28-21(23,24)25/h6-10,12H,5H2,1-4H3/b13-12+
InChIKeyVXCVCYSGOWXSMJ-OUKQBFOZSA-N
XLogP6.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 168905186) is 6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile is CC/C(C)=C/N(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-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is VXCVCYSGOWXSMJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H20BrF3N2O/c1-5-13(2)12-27(4)20-14(3)17(10-19(22)18(20)11-26)15-6-8-16(9-7-15)28-21(23,24)25/h6-10,12H,5H2,1-4H3/b13-12+.
What are the key properties of 6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile?
6-bromo-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 453.30 g/mol, XLogP of 6.94, 5 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-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 168905186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).