N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride

C14H11Cl2F3N2O — CID 12004689

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESO=C(C[n+]1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-]
InChIInChI=1S/C14H10ClF3N2O.ClH/c15-11-5-4-10(14(16,17)18)8-12(11)19-13(21)9-20-6-2-1-3-7-20;/h1-8H,9H2;1H
InChIKeyMGCKNGCDHDKOEN-UHFFFAOYSA-N
MW351.16 g/mol
LogP0.29
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 12004689) has the molecular formula C14H11Cl2F3N2O and a molecular weight of 351.16 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID12004689
Molecular FormulaC14H11Cl2F3N2O
Molecular Weight351.16 g/mol
Exact Mass350.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESO=C(C[n+]1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-]
InChIInChI=1S/C14H10ClF3N2O.ClH/c15-11-5-4-10(14(16,17)18)8-12(11)19-13(21)9-20-6-2-1-3-7-20;/h1-8H,9H2;1H
InChIKeyMGCKNGCDHDKOEN-UHFFFAOYSA-N
XLogP0.29
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride (CID 12004689) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride is O=C(C[n+]1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-].
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is MGCKNGCDHDKOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O.ClH/c15-11-5-4-10(14(16,17)18)8-12(11)19-13(21)9-20-6-2-1-3-7-20;/h1-8H,9H2;1H.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 351.16 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 12004689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).