3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile

C13H10BrFN2S — CID 114139098

IUPAC3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(NCCc2ccc(Br)s2)c1
InChIInChI=1S/C13H10BrFN2S/c14-13-2-1-12(18-13)3-4-17-11-6-9(8-16)5-10(15)7-11/h1-2,5-7,17H,3-4H2
InChIKeyLSKBAJAHWIAXDJ-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.18
Rot. Bonds4

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

3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile (PubChem CID 114139098) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
PubChem CID114139098
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(NCCc2ccc(Br)s2)c1
InChIInChI=1S/C13H10BrFN2S/c14-13-2-1-12(18-13)3-4-17-11-6-9(8-16)5-10(15)7-11/h1-2,5-7,17H,3-4H2
InChIKeyLSKBAJAHWIAXDJ-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 106034984
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
CID 106047103
2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
4-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbonitrile
CID 114139101
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100
N-[2-(5-bromothiophen-2-yl)ethyl]-2-fluoropyridin-4-amine
CID 106038698
3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
CID 70982475
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 106049011
3-fluoro-5-(pent-4-ynylamino)benzonitrile
CID 106222300
3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile
CID 102815512

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile (CID 114139098) is 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile is N#Cc1cc(F)cc(NCCc2ccc(Br)s2)c1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile?
The InChIKey is LSKBAJAHWIAXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c14-13-2-1-12(18-13)3-4-17-11-6-9(8-16)5-10(15)7-11/h1-2,5-7,17H,3-4H2.
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile?
3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile has a molecular weight of 325.21 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 114139098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).