3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile

C13H7ClFNOS — CID 80644228

IUPAC3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1sccc1Cl)c1cccc(F)c1
InChIInChI=1S/C13H7ClFNOS/c14-11-4-5-18-13(11)12(17)10(7-16)8-2-1-3-9(15)6-8/h1-6,10H
InChIKeyIEMBTGARAJGSFA-UHFFFAOYSA-N
MW279.72 g/mol
LogP4.03
Rot. Bonds3

About 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile

3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 80644228) has the molecular formula C13H7ClFNOS and a molecular weight of 279.72 g/mol. Its IUPAC name is 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
PubChem CID80644228
Molecular FormulaC13H7ClFNOS
Molecular Weight279.72 g/mol
Exact Mass278.99
IUPAC Name3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1sccc1Cl)c1cccc(F)c1
InChIInChI=1S/C13H7ClFNOS/c14-11-4-5-18-13(11)12(17)10(7-16)8-2-1-3-9(15)6-8/h1-6,10H
InChIKeyIEMBTGARAJGSFA-UHFFFAOYSA-N
XLogP4.03
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile
CID 80644227
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107962461
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334536
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile (CID 80644228) is 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1sccc1Cl)c1cccc(F)c1.
What is the InChIKey of 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is IEMBTGARAJGSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNOS/c14-11-4-5-18-13(11)12(17)10(7-16)8-2-1-3-9(15)6-8/h1-6,10H.
What are the key properties of 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 279.72 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 80644228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).