1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile

C17H12FN2+ — CID 14114389

IUPAC1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile
SMILESN#Cc1cc2ccccc2[n+](Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H12FN2/c18-16-7-5-13(6-8-16)11-20-12-14(10-19)9-15-3-1-2-4-17(15)20/h1-9,12H,11H2/q+1
InChIKeyFAYKAYMEPMNDOS-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.19
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile

1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile (PubChem CID 14114389) has the molecular formula C17H12FN2+ and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile
PubChem CID14114389
Molecular FormulaC17H12FN2+
Molecular Weight263.30 g/mol
Exact Mass263.10
IUPAC Name1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile
SMILESN#Cc1cc2ccccc2[n+](Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H12FN2/c18-16-7-5-13(6-8-16)11-20-12-14(10-19)9-15-3-1-2-4-17(15)20/h1-9,12H,11H2/q+1
InChIKeyFAYKAYMEPMNDOS-UHFFFAOYSA-N
XLogP3.19
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-fluoroquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743174
1-benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
CID 8829190
4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide
CID 134821126
1-benzylquinolin-1-ium-3-carboximidate;hydrochloride
CID 171374928
4-(difluoromethyl)naphthalene-2-carbonitrile
CID 119015335
2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile
CID 75493303
4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile
CID 139741777
2-benzylisoquinolin-2-ium-6-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740398
2-fluoro-3-(4-fluorophenyl)propanenitrile
CID 115013228
methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide
CID 134821112
3-fluorobenzonitrile;hydrochloride
CID 140590350

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile (CID 14114389) is 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile is N#Cc1cc2ccccc2[n+](Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile?
The InChIKey is FAYKAYMEPMNDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN2/c18-16-7-5-13(6-8-16)11-20-12-14(10-19)9-15-3-1-2-4-17(15)20/h1-9,12H,11H2/q+1.
What are the key properties of 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile?
1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 14114389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).