3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile

C17H19F2NO — CID 65018721

IUPAC3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCCCC1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NO/c18-14-8-13(9-15(19)10-14)16(11-20)17(21)12-6-4-2-1-3-5-7-12/h8-10,12,16H,1-7H2
InChIKeyBVTACYVGKYLYOB-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.50
Rot. Bonds3

About 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile

3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile (PubChem CID 65018721) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
PubChem CID65018721
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCCCC1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NO/c18-14-8-13(9-15(19)10-14)16(11-20)17(21)12-6-4-2-1-3-5-7-12/h8-10,12,16H,1-7H2
InChIKeyBVTACYVGKYLYOB-UHFFFAOYSA-N
XLogP4.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
CID 65018870
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
cyclohexyl-(3,5-difluorophenyl)methanone
CID 24724213
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107972454
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65018476
3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 64905176

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile (CID 65018721) is 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)C1CCCCCCC1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is BVTACYVGKYLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c18-14-8-13(9-15(19)10-14)16(11-20)17(21)12-6-4-2-1-3-5-7-12/h8-10,12,16H,1-7H2.
What are the key properties of 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 291.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 65018721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).