4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile

C13H7BrFNO2S — CID 78952740

IUPAC4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(=O)c2ccc(Br)s2)cc1F
InChIInChI=1S/C13H7BrFNO2S/c14-13-4-3-12(19-13)11(17)7-18-9-2-1-8(6-16)10(15)5-9/h1-5H,7H2
InChIKeyPFAFVBHCBNPGHU-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.78
Rot. Bonds4

About 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile

4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile (PubChem CID 78952740) has the molecular formula C13H7BrFNO2S and a molecular weight of 340.17 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile
PubChem CID78952740
Molecular FormulaC13H7BrFNO2S
Molecular Weight340.17 g/mol
Exact Mass338.94
IUPAC Name4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(=O)c2ccc(Br)s2)cc1F
InChIInChI=1S/C13H7BrFNO2S/c14-13-4-3-12(19-13)11(17)7-18-9-2-1-8(6-16)10(15)5-9/h1-5H,7H2
InChIKeyPFAFVBHCBNPGHU-UHFFFAOYSA-N
XLogP3.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-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

4-[2-(3-chlorophenyl)-2-oxoethoxy]-2-fluorobenzonitrile
CID 78952755
1-(5-bromothiophen-2-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 60624529
4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
CID 113241516
N-[4-[2-(4-cyano-3-fluorophenoxy)acetyl]phenyl]propanamide
CID 122134917
[(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate
CID 175410716
2-(4-cyano-3-fluorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78952816
N-[3-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 60626981
6-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 62033839
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
1-(5-bromothiophen-2-yl)-2-[4-(2-methoxyethyl)phenoxy]ethanone
CID 43413943
2-fluoro-4-(2-morpholin-4-yl-2-oxoethoxy)benzonitrile
CID 78952730
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile (CID 78952740) is 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile is N#Cc1ccc(OCC(=O)c2ccc(Br)s2)cc1F.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile?
The InChIKey is PFAFVBHCBNPGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNO2S/c14-13-4-3-12(19-13)11(17)7-18-9-2-1-8(6-16)10(15)5-9/h1-5H,7H2.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile?
4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile has a molecular weight of 340.17 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 78952740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).