2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile

C12H8BrFN2S — CID 115380533

IUPAC2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile
SMILESN#CC(Nc1cccc(F)c1)c1sccc1Br
InChIInChI=1S/C12H8BrFN2S/c13-10-4-5-17-12(10)11(7-15)16-9-3-1-2-8(14)6-9/h1-6,11,16H
InChIKeyGBEREGOWDOYVIW-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.33
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile

2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile (PubChem CID 115380533) has the molecular formula C12H8BrFN2S and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile
PubChem CID115380533
Molecular FormulaC12H8BrFN2S
Molecular Weight311.18 g/mol
Exact Mass309.96
IUPAC Name2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile
SMILESN#CC(Nc1cccc(F)c1)c1sccc1Br
InChIInChI=1S/C12H8BrFN2S/c13-10-4-5-17-12(10)11(7-15)16-9-3-1-2-8(14)6-9/h1-6,11,16H
InChIKeyGBEREGOWDOYVIW-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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Related Compounds

2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
CID 113298137
2-(4-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile
CID 61346419
2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile
CID 79055379
2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886516
(2R)-2-(3-fluoroanilino)-2-(2,4,6-trifluorophenyl)acetonitrile
CID 129394744
2-[cyano-(3-fluoroanilino)methyl]benzonitrile
CID 107936311
2-(4-fluoroanilino)-2-(3-methylthiophen-2-yl)acetonitrile
CID 61348317
2-(2-chlorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886838
2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetonitrile
CID 62699810
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
CID 60990264
2-(3-fluoroanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686150
2-(3-fluoroanilino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 60990310

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile (CID 115380533) is 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile is N#CC(Nc1cccc(F)c1)c1sccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile?
The InChIKey is GBEREGOWDOYVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2S/c13-10-4-5-17-12(10)11(7-15)16-9-3-1-2-8(14)6-9/h1-6,11,16H.
What are the key properties of 2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile?
2-(3-bromothiophen-2-yl)-2-(3-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-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile is sourced from PubChem (CID 115380533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).