2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile

C12H8BrFN2S — CID 61347389

IUPAC2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile
SMILESN#CC(Nc1ccccc1F)c1ccc(Br)s1
InChIInChI=1S/C12H8BrFN2S/c13-12-6-5-11(17-12)10(7-15)16-9-4-2-1-3-8(9)14/h1-6,10,16H
InChIKeyAXERKODNOONAKK-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.33
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile

2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile (PubChem CID 61347389) has the molecular formula C12H8BrFN2S and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile
PubChem CID61347389
Molecular FormulaC12H8BrFN2S
Molecular Weight311.18 g/mol
Exact Mass309.96
IUPAC Name2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile
SMILESN#CC(Nc1ccccc1F)c1ccc(Br)s1
InChIInChI=1S/C12H8BrFN2S/c13-12-6-5-11(17-12)10(7-15)16-9-4-2-1-3-8(9)14/h1-6,10,16H
InChIKeyAXERKODNOONAKK-UHFFFAOYSA-N
XLogP4.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile?
The IUPAC name of 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile (CID 61347389) is 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile is N#CC(Nc1ccccc1F)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile?
The InChIKey is AXERKODNOONAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2S/c13-12-6-5-11(17-12)10(7-15)16-9-4-2-1-3-8(9)14/h1-6,10,16H.
What are the key properties of 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile?
2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile has a molecular weight of 311.18 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile is sourced from PubChem (CID 61347389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).