N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide

C15H16ClFN3O+ — CID 8865374

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H15ClFN3O/c1-19(2)12-5-7-20(8-6-12)10-15(21)18-11-3-4-14(17)13(16)9-11/h3-9H,10H2,1-2H3/p+1
InChIKeyCRZYGBGNLIDLPF-UHFFFAOYSA-O
MW308.76 g/mol
LogP2.47
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide (PubChem CID 8865374) has the molecular formula C15H16ClFN3O+ and a molecular weight of 308.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
PubChem CID8865374
Molecular FormulaC15H16ClFN3O+
Molecular Weight308.76 g/mol
Exact Mass308.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H15ClFN3O/c1-19(2)12-5-7-20(8-6-12)10-15(21)18-11-3-4-14(17)13(16)9-11/h3-9H,10H2,1-2H3/p+1
InChIKeyCRZYGBGNLIDLPF-UHFFFAOYSA-O
XLogP2.47
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide
CID 109008699
N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide
CID 126958312
3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109038822
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 3165617
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
N'-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943891
N-(3-chloro-4-fluorophenyl)-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 9057792
N-(3,4-dichlorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878083
N-(3,4-difluorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878109
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 97106034
N-(3-chloro-4-fluorophenyl)-2-[1-(2,5-difluorophenyl)ethyl-methylamino]acetamide
CID 60514650
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 19660151

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide (CID 8865374) is N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide is CN(C)c1cc[n+](CC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide?
The InChIKey is CRZYGBGNLIDLPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClFN3O/c1-19(2)12-5-7-20(8-6-12)10-15(21)18-11-3-4-14(17)13(16)9-11/h3-9H,10H2,1-2H3/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide has a molecular weight of 308.76 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8865374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).