2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile

C16H16FNO2 — CID 88911895

IUPAC2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C3CC(=O)O3)CC2)cc1F
InChIInChI=1S/C16H16FNO2/c17-14-7-12(5-6-13(14)9-18)10-1-3-11(4-2-10)15-8-16(19)20-15/h5-7,10-11,15H,1-4,8H2
InChIKeyFNCCWAADQFBBAJ-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.29
Rot. Bonds2

About 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile

2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile (PubChem CID 88911895) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile
PubChem CID88911895
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C3CC(=O)O3)CC2)cc1F
InChIInChI=1S/C16H16FNO2/c17-14-7-12(5-6-13(14)9-18)10-1-3-11(4-2-10)15-8-16(19)20-15/h5-7,10-11,15H,1-4,8H2
InChIKeyFNCCWAADQFBBAJ-UHFFFAOYSA-N
XLogP3.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile (CID 88911895) is 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(C3CC(=O)O3)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile?
The InChIKey is FNCCWAADQFBBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-14-7-12(5-6-13(14)9-18)10-1-3-11(4-2-10)15-8-16(19)20-15/h5-7,10-11,15H,1-4,8H2.
What are the key properties of 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile?
2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile has a molecular weight of 273.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-oxooxetan-2-yl)cyclohexyl]benzonitrile is sourced from PubChem (CID 88911895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).