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

C17H19ClFNO — CID 65018870

IUPAC2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCCCC1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H19ClFNO/c18-16-10-13(19)8-9-14(16)15(11-20)17(21)12-6-4-2-1-3-5-7-12/h8-10,12,15H,1-7H2
InChIKeyHIBLIOWLVSIUKX-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.02
Rot. Bonds3

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

2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile (PubChem CID 65018870) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
PubChem CID65018870
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCCCC1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H19ClFNO/c18-16-10-13(19)8-9-14(16)15(11-20)17(21)12-6-4-2-1-3-5-7-12/h8-10,12,15H,1-7H2
InChIKeyHIBLIOWLVSIUKX-UHFFFAOYSA-N
XLogP5.02
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile (CID 65018870) is 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile is N#CC(C(=O)C1CCCCCCC1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile?
The InChIKey is HIBLIOWLVSIUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c18-16-10-13(19)8-9-14(16)15(11-20)17(21)12-6-4-2-1-3-5-7-12/h8-10,12,15H,1-7H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile?
2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile has a molecular weight of 307.80 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile is sourced from PubChem (CID 65018870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).