2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium

C8H10F3NO — CID 162557057

IUPAC2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium
SMILES[CH2-]C1C=C(OCC(F)(F)F)C=C[NH2+]1
InChIInChI=1S/C8H9F3NO/c1-6-4-7(2-3-12-6)13-5-8(9,10)11/h2-4,6,12H,1,5H2/q-1/p+1
InChIKeyJEKBOZXKMFLLJQ-UHFFFAOYSA-O
MW193.17 g/mol
LogP0.74
Rot. Bonds2

About 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium

2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium (PubChem CID 162557057) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium.

Molecular Properties

Compound Name2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium
PubChem CID162557057
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium
SMILES[CH2-]C1C=C(OCC(F)(F)F)C=C[NH2+]1
InChIInChI=1S/C8H9F3NO/c1-6-4-7(2-3-12-6)13-5-8(9,10)11/h2-4,6,12H,1,5H2/q-1/p+1
InChIKeyJEKBOZXKMFLLJQ-UHFFFAOYSA-O
XLogP0.74
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methoxy-2-(trifluoromethyl)-1H-pyridine
CID 69225666
5-Butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine
CID 122535752
4-(difluoromethoxy)-N-methylcyclohexa-2,4-dien-1-amine
CID 134365782
4-(1,1,1-Trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile
CID 143808999
1-[(2S)-5-(2,2-difluoroethoxy)-1,2-dihydropyridin-2-yl]ethanamine
CID 146537518
(1S)-1-[5-(2,2-difluoroethoxy)-1,2-dihydropyridin-2-yl]ethanamine
CID 146537712
(1R)-1-[5-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-2-yl]ethanamine
CID 146538107
2-methylidene-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridine
CID 165394094
3-(1,3-Difluoropropan-2-yloxy)-2-methyl-1,2-dihydropyridine
CID 173102360
(2S)-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyridine-2-carbonitrile
CID 173468425
4-(2,2,2-Trifluoroethoxy)-1,2-dihydropyridine-2-carbonitrile
CID 153146344
2-Methyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine
CID 162557058

Frequently Asked Questions

What is the IUPAC name of 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium?
The IUPAC name of 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium (CID 162557057) is 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium.
What is the SMILES notation for 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium?
The canonical SMILES for 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium is [CH2-]C1C=C(OCC(F)(F)F)C=C[NH2+]1.
What is the InChIKey of 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium?
The InChIKey is JEKBOZXKMFLLJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9F3NO/c1-6-4-7(2-3-12-6)13-5-8(9,10)11/h2-4,6,12H,1,5H2/q-1/p+1.
What are the key properties of 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium?
2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium has a molecular weight of 193.17 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanidyl-4-(2,2,2-trifluoroethoxy)-1,2-dihydropyridin-1-ium is sourced from PubChem (CID 162557057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).