1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile

C13H12FNO — CID 65392755

IUPAC1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2)CCCC1=O
InChIInChI=1S/C13H12FNO/c14-11-4-1-3-10(7-11)8-13(9-15)6-2-5-12(13)16/h1,3-4,7H,2,5-6,8H2
InChIKeySKUBNKLIQGLNQK-UHFFFAOYSA-N
MW217.24 g/mol
LogP2.63
Rot. Bonds2

About 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile

1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile (PubChem CID 65392755) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
PubChem CID65392755
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2)CCCC1=O
InChIInChI=1S/C13H12FNO/c14-11-4-1-3-10(7-11)8-13(9-15)6-2-5-12(13)16/h1,3-4,7H,2,5-6,8H2
InChIKeySKUBNKLIQGLNQK-UHFFFAOYSA-N
XLogP2.63
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile (CID 65392755) is 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile is N#CC1(Cc2cccc(F)c2)CCCC1=O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The InChIKey is SKUBNKLIQGLNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c14-11-4-1-3-10(7-11)8-13(9-15)6-2-5-12(13)16/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile has a molecular weight of 217.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 65392755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).