2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile

C16H11ClFNO2 — CID 102724655

IUPAC2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)Cc2ccccc2F)cc1Cl
InChIInChI=1S/C16H11ClFNO2/c17-15-8-14(6-5-12(15)9-19)21-10-13(20)7-11-3-1-2-4-16(11)18/h1-6,8H,7,10H2
InChIKeyNQMZGBCUEWVXOW-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.54
Rot. Bonds5

About 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile

2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile (PubChem CID 102724655) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile
PubChem CID102724655
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)Cc2ccccc2F)cc1Cl
InChIInChI=1S/C16H11ClFNO2/c17-15-8-14(6-5-12(15)9-19)21-10-13(20)7-11-3-1-2-4-16(11)18/h1-6,8H,7,10H2
InChIKeyNQMZGBCUEWVXOW-UHFFFAOYSA-N
XLogP3.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile (CID 102724655) is 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile is N#Cc1ccc(OCC(=O)Cc2ccccc2F)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile?
The InChIKey is NQMZGBCUEWVXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c17-15-8-14(6-5-12(15)9-19)21-10-13(20)7-11-3-1-2-4-16(11)18/h1-6,8H,7,10H2.
What are the key properties of 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile?
2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile has a molecular weight of 303.72 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(2-fluorophenyl)-2-oxopropoxy]benzonitrile is sourced from PubChem (CID 102724655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).