4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile

C17H17F2NO — CID 61496740

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CC2CCC1C2)c1cc(F)cc(F)c1
InChIInChI=1S/C17H17F2NO/c18-14-5-13(6-15(19)8-14)16(9-20)17(21)7-12-4-10-1-2-11(12)3-10/h5-6,8,10-12,16H,1-4,7H2
InChIKeyQJLRVGYPNJBQJU-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.97
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile

4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile (PubChem CID 61496740) has the molecular formula C17H17F2NO and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile
PubChem CID61496740
Molecular FormulaC17H17F2NO
Molecular Weight289.32 g/mol
Exact Mass289.13
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CC2CCC1C2)c1cc(F)cc(F)c1
InChIInChI=1S/C17H17F2NO/c18-14-5-13(6-15(19)8-14)16(9-20)17(21)7-12-4-10-1-2-11(12)3-10/h5-6,8,10-12,16H,1-4,7H2
InChIKeyQJLRVGYPNJBQJU-UHFFFAOYSA-N
XLogP3.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile
CID 62502913
2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
CID 112732099
4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
CID 43334457
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311521
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 65018721
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-cyanopropyl)acetamide
CID 55137320
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile
CID 54959662
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-cyano-2-methylpropyl)acetamide
CID 63931263
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
N-(2-amino-5-fluorophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 63256940

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile (CID 61496740) is 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile is N#CC(C(=O)CC1CC2CCC1C2)c1cc(F)cc(F)c1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile?
The InChIKey is QJLRVGYPNJBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO/c18-14-5-13(6-15(19)8-14)16(9-20)17(21)7-12-4-10-1-2-11(12)3-10/h5-6,8,10-12,16H,1-4,7H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile?
4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile has a molecular weight of 289.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile is sourced from PubChem (CID 61496740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).