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

C13H13ClFNO3S — CID 82802441

IUPAC2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile
SMILESCC(C)(C(=O)C(C#N)c1cccc(Cl)c1F)S(C)(=O)=O
InChIInChI=1S/C13H13ClFNO3S/c1-13(2,20(3,18)19)12(17)9(7-16)8-5-4-6-10(14)11(8)15/h4-6,9H,1-3H3
InChIKeyJEFDHGCNMRXWPC-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.48
Rot. Bonds4

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

2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile (PubChem CID 82802441) has the molecular formula C13H13ClFNO3S and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile
PubChem CID82802441
Molecular FormulaC13H13ClFNO3S
Molecular Weight317.77 g/mol
Exact Mass317.03
IUPAC Name2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile
SMILESCC(C)(C(=O)C(C#N)c1cccc(Cl)c1F)S(C)(=O)=O
InChIInChI=1S/C13H13ClFNO3S/c1-13(2,20(3,18)19)12(17)9(7-16)8-5-4-6-10(14)11(8)15/h4-6,9H,1-3H3
InChIKeyJEFDHGCNMRXWPC-UHFFFAOYSA-N
XLogP2.48
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.48
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-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 82789109
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 82790229
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551
2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
CID 102810601
2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 82803216
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843
2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 82789117
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile (CID 82802441) is 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile is CC(C)(C(=O)C(C#N)c1cccc(Cl)c1F)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile?
The InChIKey is JEFDHGCNMRXWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3S/c1-13(2,20(3,18)19)12(17)9(7-16)8-5-4-6-10(14)11(8)15/h4-6,9H,1-3H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile?
2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile has a molecular weight of 317.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile is sourced from PubChem (CID 82802441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).