1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile

C6H6FNO — CID 66824419

IUPAC1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile
SMILESN#CC1(CF)CC(=O)C1
InChIInChI=1S/C6H6FNO/c7-3-6(4-8)1-5(9)2-6/h1-3H2
InChIKeyZWOKZQFILORHKU-UHFFFAOYSA-N
MW127.12 g/mol
LogP0.83
Rot. Bonds1

About 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile

1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile (PubChem CID 66824419) has the molecular formula C6H6FNO and a molecular weight of 127.12 g/mol. Its IUPAC name is 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile
PubChem CID66824419
Molecular FormulaC6H6FNO
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile
SMILESN#CC1(CF)CC(=O)C1
InChIInChI=1S/C6H6FNO/c7-3-6(4-8)1-5(9)2-6/h1-3H2
InChIKeyZWOKZQFILORHKU-UHFFFAOYSA-N
XLogP0.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile?
The IUPAC name of 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile (CID 66824419) is 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile?
The canonical SMILES for 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile is N#CC1(CF)CC(=O)C1.
What is the InChIKey of 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile?
The InChIKey is ZWOKZQFILORHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO/c7-3-6(4-8)1-5(9)2-6/h1-3H2.
What are the key properties of 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile?
1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile has a molecular weight of 127.12 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile is sourced from PubChem (CID 66824419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).