2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile

C12H8BrClN2S — CID 61346013

IUPAC2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile
SMILESN#CC(Nc1ccc(Cl)cc1)c1cc(Br)cs1
InChIInChI=1S/C12H8BrClN2S/c13-8-5-12(17-7-8)11(6-15)16-10-3-1-9(14)2-4-10/h1-5,7,11,16H
InChIKeyDFMQYPLJKFMPDP-UHFFFAOYSA-N
MW327.63 g/mol
LogP4.84
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile

2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile (PubChem CID 61346013) has the molecular formula C12H8BrClN2S and a molecular weight of 327.63 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile
PubChem CID61346013
Molecular FormulaC12H8BrClN2S
Molecular Weight327.63 g/mol
Exact Mass325.93
IUPAC Name2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile
SMILESN#CC(Nc1ccc(Cl)cc1)c1cc(Br)cs1
InChIInChI=1S/C12H8BrClN2S/c13-8-5-12(17-7-8)11(6-15)16-10-3-1-9(14)2-4-10/h1-5,7,11,16H
InChIKeyDFMQYPLJKFMPDP-UHFFFAOYSA-N
XLogP4.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile
CID 61346419
2-(4-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
CID 79055548
2-(4-chloroanilino)-2-(3,5-dichlorophenyl)acetonitrile
CID 54886328
2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
CID 66480567
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
CID 102840124
2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
CID 60987657
2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
CID 61345805
5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
CID 107354351
4-[(4-chloroanilino)-cyanomethyl]benzonitrile
CID 54886592
2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile
CID 90041010
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile (CID 61346013) is 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile is N#CC(Nc1ccc(Cl)cc1)c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile?
The InChIKey is DFMQYPLJKFMPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2S/c13-8-5-12(17-7-8)11(6-15)16-10-3-1-9(14)2-4-10/h1-5,7,11,16H.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile?
2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile has a molecular weight of 327.63 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile is sourced from PubChem (CID 61346013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).