3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile

C13H6ClF2NOS — CID 64558760

IUPAC3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)s1)c1ccc(F)cc1F
InChIInChI=1S/C13H6ClF2NOS/c14-12-4-3-11(19-12)13(18)9(6-17)8-2-1-7(15)5-10(8)16/h1-5,9H
InChIKeyUAGPCOSFXFPOMH-UHFFFAOYSA-N
MW297.71 g/mol
LogP4.17
Rot. Bonds3

About 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile

3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile (PubChem CID 64558760) has the molecular formula C13H6ClF2NOS and a molecular weight of 297.71 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
PubChem CID64558760
Molecular FormulaC13H6ClF2NOS
Molecular Weight297.71 g/mol
Exact Mass296.98
IUPAC Name3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)s1)c1ccc(F)cc1F
InChIInChI=1S/C13H6ClF2NOS/c14-12-4-3-11(19-12)13(18)9(6-17)8-2-1-7(15)5-10(8)16/h1-5,9H
InChIKeyUAGPCOSFXFPOMH-UHFFFAOYSA-N
XLogP4.17
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 62275930
2-(2,4-difluorophenyl)-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 64560102
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 107956540
2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 64559333
2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 64561063
2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile
CID 64560875
3-(3-bromo-5-fluorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560683
(2-chloro-5-fluorophenyl)-(5-chlorothiophen-2-yl)methanone
CID 105396607
2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
CID 102801635

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile (CID 64558760) is 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)s1)c1ccc(F)cc1F.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is UAGPCOSFXFPOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2NOS/c14-12-4-3-11(19-12)13(18)9(6-17)8-2-1-7(15)5-10(8)16/h1-5,9H.
What are the key properties of 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile?
3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 297.71 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 64558760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).