2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile

C12H11ClFNO3S — CID 113422114

IUPAC2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
SMILESCC(C(=O)C(C#N)c1c(F)cccc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H11ClFNO3S/c1-7(19(2,17)18)12(16)8(6-15)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3
InChIKeyQHOUMCIDSCNTEV-UHFFFAOYSA-N
MW303.74 g/mol
LogP2.09
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile

2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile (PubChem CID 113422114) has the molecular formula C12H11ClFNO3S and a molecular weight of 303.74 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
PubChem CID113422114
Molecular FormulaC12H11ClFNO3S
Molecular Weight303.74 g/mol
Exact Mass303.01
IUPAC Name2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
SMILESCC(C(=O)C(C#N)c1c(F)cccc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H11ClFNO3S/c1-7(19(2,17)18)12(16)8(6-15)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3
InChIKeyQHOUMCIDSCNTEV-UHFFFAOYSA-N
XLogP2.09
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519621
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519573
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179016
2-(2-chloro-6-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156823
2-(2-chloro-6-fluorophenyl)-5-(furan-2-yl)-3-oxopentanenitrile
CID 43334018
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile (CID 113422114) is 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile is CC(C(=O)C(C#N)c1c(F)cccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The InChIKey is QHOUMCIDSCNTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3S/c1-7(19(2,17)18)12(16)8(6-15)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile?
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile has a molecular weight of 303.74 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile is sourced from PubChem (CID 113422114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).