2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile

C14H11BrFNS — CID 117048829

IUPAC2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile
SMILESCC(C#N)(Cc1cccs1)c1c(F)cccc1Br
InChIInChI=1S/C14H11BrFNS/c1-14(9-17,8-10-4-3-7-18-10)13-11(15)5-2-6-12(13)16/h2-7H,8H2,1H3
InChIKeyMDVSZZYHIJQURM-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.67
Rot. Bonds3

About 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile

2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile (PubChem CID 117048829) has the molecular formula C14H11BrFNS and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile
PubChem CID117048829
Molecular FormulaC14H11BrFNS
Molecular Weight324.22 g/mol
Exact Mass322.98
IUPAC Name2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile
SMILESCC(C#N)(Cc1cccs1)c1c(F)cccc1Br
InChIInChI=1S/C14H11BrFNS/c1-14(9-17,8-10-4-3-7-18-10)13-11(15)5-2-6-12(13)16/h2-7H,8H2,1H3
InChIKeyMDVSZZYHIJQURM-UHFFFAOYSA-N
XLogP4.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile?
The IUPAC name of 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile (CID 117048829) is 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile?
The canonical SMILES for 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile is CC(C#N)(Cc1cccs1)c1c(F)cccc1Br.
What is the InChIKey of 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile?
The InChIKey is MDVSZZYHIJQURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNS/c1-14(9-17,8-10-4-3-7-18-10)13-11(15)5-2-6-12(13)16/h2-7H,8H2,1H3.
What are the key properties of 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile?
2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile has a molecular weight of 324.22 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 117048829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).