4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile

C13H10BrClN2S — CID 114139100

IUPAC4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCCc2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C13H10BrClN2S/c14-13-4-2-10(18-13)5-6-17-12-3-1-9(8-16)7-11(12)15/h1-4,7,17H,5-6H2
InChIKeyBFSPFPBRWLPAEQ-UHFFFAOYSA-N
MW341.66 g/mol
LogP4.69
Rot. Bonds4

About 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile

4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile (PubChem CID 114139100) has the molecular formula C13H10BrClN2S and a molecular weight of 341.66 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
PubChem CID114139100
Molecular FormulaC13H10BrClN2S
Molecular Weight341.66 g/mol
Exact Mass339.94
IUPAC Name4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCCc2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C13H10BrClN2S/c14-13-4-2-10(18-13)5-6-17-12-3-1-9(8-16)7-11(12)15/h1-4,7,17H,5-6H2
InChIKeyBFSPFPBRWLPAEQ-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-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile
CID 106035137
3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 114139098
3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 63511428
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114139385
2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037307
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417
2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile (CID 114139100) is 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile is N#Cc1ccc(NCCc2ccc(Br)s2)c(Cl)c1.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile?
The InChIKey is BFSPFPBRWLPAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2S/c14-13-4-2-10(18-13)5-6-17-12-3-1-9(8-16)7-11(12)15/h1-4,7,17H,5-6H2.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile?
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile 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-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile is sourced from PubChem (CID 114139100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).