2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile

C14H9ClFNOS — CID 43334060

IUPAC2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
SMILESCc1ccsc1C(=O)C(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C14H9ClFNOS/c1-8-5-6-19-14(8)13(18)9(7-17)12-10(15)3-2-4-11(12)16/h2-6,9H,1H3
InChIKeyXWRGJNRAKQQAQS-UHFFFAOYSA-N
MW293.75 g/mol
LogP4.34
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile

2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile (PubChem CID 43334060) has the molecular formula C14H9ClFNOS and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
PubChem CID43334060
Molecular FormulaC14H9ClFNOS
Molecular Weight293.75 g/mol
Exact Mass293.01
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
SMILESCc1ccsc1C(=O)C(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C14H9ClFNOS/c1-8-5-6-19-14(8)13(18)9(7-17)12-10(15)3-2-4-11(12)16/h2-6,9H,1H3
InChIKeyXWRGJNRAKQQAQS-UHFFFAOYSA-N
XLogP4.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
CID 80733373
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
2-(2-chloro-6-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156823
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79803289
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114
2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile
CID 80644227
3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 80644228
3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333874

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile (CID 43334060) is 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile is Cc1ccsc1C(=O)C(C#N)c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is XWRGJNRAKQQAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNOS/c1-8-5-6-19-14(8)13(18)9(7-17)12-10(15)3-2-4-11(12)16/h2-6,9H,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile?
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile has a molecular weight of 293.75 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 43334060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).