4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile

C13H10BrClN2S — CID 106034976

IUPAC4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCCc1ccc(Cl)s1
InChIInChI=1S/C13H10BrClN2S/c14-10-2-1-9(8-16)12(7-10)17-6-5-11-3-4-13(15)18-11/h1-4,7,17H,5-6H2
InChIKeyQBWNHWPUFUFFBT-UHFFFAOYSA-N
MW341.66 g/mol
LogP4.69
Rot. Bonds4

About 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile

4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile (PubChem CID 106034976) has the molecular formula C13H10BrClN2S and a molecular weight of 341.66 g/mol. Its IUPAC name is 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
PubChem CID106034976
Molecular FormulaC13H10BrClN2S
Molecular Weight341.66 g/mol
Exact Mass339.94
IUPAC Name4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCCc1ccc(Cl)s1
InChIInChI=1S/C13H10BrClN2S/c14-10-2-1-9(8-16)12(7-10)17-6-5-11-3-4-13(15)18-11/h1-4,7,17H,5-6H2
InChIKeyQBWNHWPUFUFFBT-UHFFFAOYSA-N
XLogP4.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.66
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile
CID 106034926
4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile
CID 114901513
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 107797762
5-[2-(5-chlorothiophen-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 106034929
3-[2-(5-chlorothiophen-2-yl)ethylamino]pyridazine-4-carbonitrile
CID 106034912
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105146
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile
CID 114902035
4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile
CID 107900474
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile (CID 106034976) is 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile is N#Cc1ccc(Br)cc1NCCc1ccc(Cl)s1.
What is the InChIKey of 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The InChIKey is QBWNHWPUFUFFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2S/c14-10-2-1-9(8-16)12(7-10)17-6-5-11-3-4-13(15)18-11/h1-4,7,17H,5-6H2.
What are the key properties of 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile has a molecular weight of 341.66 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106034976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).