2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile

C15H11Br2F6N — CID 139985586

IUPAC2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile
SMILESN#CC(C=C(Br)Br)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11Br2F6N/c16-12(17)8-13(9-24,5-6-14(18,19)20)7-10-1-3-11(4-2-10)15(21,22)23/h1-4,8H,5-7H2
InChIKeyNPKCBNYROHVNSC-UHFFFAOYSA-N
MW479.06 g/mol
LogP6.73
Rot. Bonds5

About 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile

2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile (PubChem CID 139985586) has the molecular formula C15H11Br2F6N and a molecular weight of 479.06 g/mol. Its IUPAC name is 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile.

Molecular Properties

Compound Name2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile
PubChem CID139985586
Molecular FormulaC15H11Br2F6N
Molecular Weight479.06 g/mol
Exact Mass476.92
IUPAC Name2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile
SMILESN#CC(C=C(Br)Br)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11Br2F6N/c16-12(17)8-13(9-24,5-6-14(18,19)20)7-10-1-3-11(4-2-10)15(21,22)23/h1-4,8H,5-7H2
InChIKeyNPKCBNYROHVNSC-UHFFFAOYSA-N
XLogP6.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile 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-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile?
The IUPAC name of 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile (CID 139985586) is 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile.
What is the SMILES notation for 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile?
The canonical SMILES for 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile is N#CC(C=C(Br)Br)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile?
The InChIKey is NPKCBNYROHVNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2F6N/c16-12(17)8-13(9-24,5-6-14(18,19)20)7-10-1-3-11(4-2-10)15(21,22)23/h1-4,8H,5-7H2.
What are the key properties of 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile?
2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile has a molecular weight of 479.06 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile is sourced from PubChem (CID 139985586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).