2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile

C13H10BrClN2S — CID 102840124

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
SMILESCc1ccc(NC(C#N)c2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C13H10BrClN2S/c1-8-2-4-9(5-3-8)17-11(7-16)12-6-10(14)13(15)18-12/h2-6,11,17H,1H3
InChIKeyAAPYJPAIEOJDPJ-UHFFFAOYSA-N
MW341.66 g/mol
LogP5.15
Rot. Bonds3

About 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile

2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile (PubChem CID 102840124) has the molecular formula C13H10BrClN2S and a molecular weight of 341.66 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
PubChem CID102840124
Molecular FormulaC13H10BrClN2S
Molecular Weight341.66 g/mol
Exact Mass339.94
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
SMILESCc1ccc(NC(C#N)c2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C13H10BrClN2S/c1-8-2-4-9(5-3-8)17-11(7-16)12-6-10(14)13(15)18-12/h2-6,11,17H,1H3
InChIKeyAAPYJPAIEOJDPJ-UHFFFAOYSA-N
XLogP5.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-chlorothiophen-2-yl)-2-(methylamino)acetonitrile
CID 102840089
2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
CID 102840453
2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
CID 102840148
2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile
CID 102840398
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
CID 102840176
2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile
CID 102843698
2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile
CID 61346013
3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene
CID 102836721
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
CID 60987645
2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
CID 66480567
2-(3,4-dimethylphenyl)-2-(4-methylanilino)acetonitrile
CID 54886362
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-fluoroanilino)acetate
CID 102840732

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile (CID 102840124) is 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile is Cc1ccc(NC(C#N)c2cc(Br)c(Cl)s2)cc1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile?
The InChIKey is AAPYJPAIEOJDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2S/c1-8-2-4-9(5-3-8)17-11(7-16)12-6-10(14)13(15)18-12/h2-6,11,17H,1H3.
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile?
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile has a molecular weight of 341.66 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile is sourced from PubChem (CID 102840124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).