6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane

C20H22BrF3N2O — CID 168905300

IUPAC6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane
SMILESCCC.Cc1c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c(C#N)c1N(C)C
InChIInChI=1S/C17H14BrF3N2O.C3H8/c1-10-13(8-15(18)14(9-22)16(10)23(2)3)11-4-6-12(7-5-11)24-17(19,20)21;1-3-2/h4-8H,1-3H3;3H2,1-2H3
InChIKeyHJSXCWVYWPTLHF-UHFFFAOYSA-N
MW443.31 g/mol
LogP6.68
Rot. Bonds3

About 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane

6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane (PubChem CID 168905300) has the molecular formula C20H22BrF3N2O and a molecular weight of 443.31 g/mol. Its IUPAC name is 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane.

Molecular Properties

Compound Name6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane
PubChem CID168905300
Molecular FormulaC20H22BrF3N2O
Molecular Weight443.31 g/mol
Exact Mass442.09
IUPAC Name6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane
SMILESCCC.Cc1c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c(C#N)c1N(C)C
InChIInChI=1S/C17H14BrF3N2O.C3H8/c1-10-13(8-15(18)14(9-22)16(10)23(2)3)11-4-6-12(7-5-11)24-17(19,20)21;1-3-2/h4-8H,1-3H3;3H2,1-2H3
InChIKeyHJSXCWVYWPTLHF-UHFFFAOYSA-N
XLogP6.68
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane?
The IUPAC name of 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane (CID 168905300) is 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane.
What is the SMILES notation for 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane?
The canonical SMILES for 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane is CCC.Cc1c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c(C#N)c1N(C)C.
What is the InChIKey of 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane?
The InChIKey is HJSXCWVYWPTLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O.C3H8/c1-10-13(8-15(18)14(9-22)16(10)23(2)3)11-4-6-12(7-5-11)24-17(19,20)21;1-3-2/h4-8H,1-3H3;3H2,1-2H3.
What are the key properties of 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane?
6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane has a molecular weight of 443.31 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane is sourced from PubChem (CID 168905300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).