N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide

C19H15F2N2O+ — CID 162674646

IUPACN-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide
SMILESO=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2N2O/c20-17-7-6-15(12-18(17)21)19(24)22-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-12H,13H2/p+1
InChIKeySSXPZWTWRLXXBF-UHFFFAOYSA-O
MW325.34 g/mol
LogP3.55
Rot. Bonds4

About N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide

N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide (PubChem CID 162674646) has the molecular formula C19H15F2N2O+ and a molecular weight of 325.34 g/mol. Its IUPAC name is N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide
PubChem CID162674646
Molecular FormulaC19H15F2N2O+
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC NameN-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide
SMILESO=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2N2O/c20-17-7-6-15(12-18(17)21)19(24)22-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-12H,13H2/p+1
InChIKeySSXPZWTWRLXXBF-UHFFFAOYSA-O
XLogP3.55
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpyridin-1-ium-4-yl)-4-phenylbenzamide
CID 162652521
3,4-difluoro-N-[4-(2-phenylethylamino)phenyl]benzamide
CID 112983258
N-benzyl-3,4-difluorobenzamide
CID 1294460
2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide
CID 135336241
N-[3-(chloromethyl)phenyl]-3,4-difluorobenzamide
CID 114293187
N-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide
CID 162660567
N-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide chloride
CID 162671228
4-[(3,4-difluorobenzoyl)amino]-2-fluorobenzoic acid
CID 103791546
3,4-difluoro-N-[4-(4-fluoroanilino)phenyl]benzamide
CID 112986865
N-[4-(butan-2-ylamino)phenyl]-3,4-difluorobenzamide
CID 112980494
3,4-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 9153618
N-[4-(tert-butylamino)phenyl]-3,4-difluorobenzamide
CID 112984906

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide?
The IUPAC name of N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide (CID 162674646) is N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide?
The canonical SMILES for N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide is O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide?
The InChIKey is SSXPZWTWRLXXBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14F2N2O/c20-17-7-6-15(12-18(17)21)19(24)22-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-12H,13H2/p+1.
What are the key properties of N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide?
N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide has a molecular weight of 325.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide is sourced from PubChem (CID 162674646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).