2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile

C19H15BrF3N3 — CID 71573967

IUPAC2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile
SMILESCN(CC(c1ccc(C(F)(F)F)cc1)C(C#N)C#N)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrF3N3/c1-26(17-8-6-16(20)7-9-17)12-18(14(10-24)11-25)13-2-4-15(5-3-13)19(21,22)23/h2-9,14,18H,12H2,1H3
InChIKeyCYIFFRPYCXOCAG-UHFFFAOYSA-N
MW422.25 g/mol
LogP5.35
Rot. Bonds5

About 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile

2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile (PubChem CID 71573967) has the molecular formula C19H15BrF3N3 and a molecular weight of 422.25 g/mol. Its IUPAC name is 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile
PubChem CID71573967
Molecular FormulaC19H15BrF3N3
Molecular Weight422.25 g/mol
Exact Mass421.04
IUPAC Name2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile
SMILESCN(CC(c1ccc(C(F)(F)F)cc1)C(C#N)C#N)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrF3N3/c1-26(17-8-6-16(20)7-9-17)12-18(14(10-24)11-25)13-2-4-15(5-3-13)19(21,22)23/h2-9,14,18H,12H2,1H3
InChIKeyCYIFFRPYCXOCAG-UHFFFAOYSA-N
XLogP5.35
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.25
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile?
The IUPAC name of 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile (CID 71573967) is 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile.
What is the SMILES notation for 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile?
The canonical SMILES for 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile is CN(CC(c1ccc(C(F)(F)F)cc1)C(C#N)C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile?
The InChIKey is CYIFFRPYCXOCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3/c1-26(17-8-6-16(20)7-9-17)12-18(14(10-24)11-25)13-2-4-15(5-3-13)19(21,22)23/h2-9,14,18H,12H2,1H3.
What are the key properties of 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile?
2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile has a molecular weight of 422.25 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile is sourced from PubChem (CID 71573967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).