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

C16H11ClFNO2 — CID 81265843

IUPAC3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C16H11ClFNO2/c1-21-14-8-3-2-5-10(14)12(9-19)16(20)11-6-4-7-13(17)15(11)18/h2-8,12H,1H3
InChIKeyAAFRDLVBGUGALY-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.98
Rot. Bonds4

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

3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 81265843) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
PubChem CID81265843
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C16H11ClFNO2/c1-21-14-8-3-2-5-10(14)12(9-19)16(20)11-6-4-7-13(17)15(11)18/h2-8,12H,1H3
InChIKeyAAFRDLVBGUGALY-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

2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 82790229
2-(2-chlorophenyl)-3-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 62503872
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
CID 102810601
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477278

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile (CID 81265843) is 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile is COc1ccccc1C(C#N)C(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is AAFRDLVBGUGALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c1-21-14-8-3-2-5-10(14)12(9-19)16(20)11-6-4-7-13(17)15(11)18/h2-8,12H,1H3.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile?
3-(3-chloro-2-fluorophenyl)-2-(2-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 3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 81265843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).