4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile

C20H14FN2O+ — CID 51111662

IUPAC4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(C[n+]2ccc(C(=O)c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C20H14FN2O/c21-19-12-15(13-22)6-7-18(19)14-23-10-8-17(9-11-23)20(24)16-4-2-1-3-5-16/h1-12H,14H2/q+1
InChIKeyUMUQLHRKMBJGJM-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.26
Rot. Bonds4

About 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile

4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 51111662) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID51111662
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(C[n+]2ccc(C(=O)c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C20H14FN2O/c21-19-12-15(13-22)6-7-18(19)14-23-10-8-17(9-11-23)20(24)16-4-2-1-3-5-16/h1-12H,14H2/q+1
InChIKeyUMUQLHRKMBJGJM-UHFFFAOYSA-N
XLogP3.26
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8858902
3-benzoyl-4-fluorobenzonitrile
CID 83393087
2-(2-benzoyl-4-cyanophenyl)acetic acid
CID 91883970
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359606
4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
CID 64690863
N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81228812
2-phenacylisoquinolin-2-ium-6-carbonitrile
CID 139739537
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 107666528
3-fluoro-4-(phosphorosomethyl)benzonitrile
CID 21336694

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile (CID 51111662) is 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile is N#Cc1ccc(C[n+]2ccc(C(=O)c3ccccc3)cc2)c(F)c1.
What is the InChIKey of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is UMUQLHRKMBJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c21-19-12-15(13-22)6-7-18(19)14-23-10-8-17(9-11-23)20(24)16-4-2-1-3-5-16/h1-12H,14H2/q+1.
What are the key properties of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile?
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 317.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 51111662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).