4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile

C14H14FNO2 — CID 113241516

IUPAC4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(=O)C2CCCC2)cc1F
InChIInChI=1S/C14H14FNO2/c15-13-7-12(6-5-11(13)8-16)18-9-14(17)10-3-1-2-4-10/h5-7,10H,1-4,9H2
InChIKeyXLTZGVWFTQQKNG-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.84
Rot. Bonds4

About 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile

4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile (PubChem CID 113241516) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
PubChem CID113241516
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(=O)C2CCCC2)cc1F
InChIInChI=1S/C14H14FNO2/c15-13-7-12(6-5-11(13)8-16)18-9-14(17)10-3-1-2-4-10/h5-7,10H,1-4,9H2
InChIKeyXLTZGVWFTQQKNG-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile?
The IUPAC name of 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile (CID 113241516) is 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile?
The canonical SMILES for 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile is N#Cc1ccc(OCC(=O)C2CCCC2)cc1F.
What is the InChIKey of 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile?
The InChIKey is XLTZGVWFTQQKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c15-13-7-12(6-5-11(13)8-16)18-9-14(17)10-3-1-2-4-10/h5-7,10H,1-4,9H2.
What are the key properties of 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile?
4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile has a molecular weight of 247.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile is sourced from PubChem (CID 113241516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).