2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile

C16H11ClFNO2 — CID 82790229

IUPAC2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2cccc(Cl)c2F)cc1
InChIInChI=1S/C16H11ClFNO2/c1-21-11-7-5-10(6-8-11)16(20)13(9-19)12-3-2-4-14(17)15(12)18/h2-8,13H,1H3
InChIKeyQGNLCISHIZNRNG-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.98
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile

2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 82790229) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
PubChem CID82790229
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2cccc(Cl)c2F)cc1
InChIInChI=1S/C16H11ClFNO2/c1-21-11-7-5-10(6-8-11)16(20)13(9-19)12-3-2-4-14(17)15(12)18/h2-8,13H,1H3
InChIKeyQGNLCISHIZNRNG-UHFFFAOYSA-N
XLogP3.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 82789109
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519621
2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile
CID 82802441
2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
CID 102810601
2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 82789117

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile (CID 82790229) is 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile is COc1ccc(C(=O)C(C#N)c2cccc(Cl)c2F)cc1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is QGNLCISHIZNRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c1-21-11-7-5-10(6-8-11)16(20)13(9-19)12-3-2-4-14(17)15(12)18/h2-8,13H,1H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile?
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 303.72 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 82790229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).