3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium

C9H10F3N2+ — CID 163621742

IUPAC3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium
SMILESCC1=C[NH2+]C2=NCC(C(F)(F)F)C=C12
InChIInChI=1S/C9H9F3N2/c1-5-3-13-8-7(5)2-6(4-14-8)9(10,11)12/h2-3,6H,4H2,1H3,(H,13,14)/p+1
InChIKeyHORNXYHADPRINO-UHFFFAOYSA-O
MW203.19 g/mol
LogP0.98
Rot. Bonds

About 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium

3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium (PubChem CID 163621742) has the molecular formula C9H10F3N2+ and a molecular weight of 203.19 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium
PubChem CID163621742
Molecular FormulaC9H10F3N2+
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium
SMILESCC1=C[NH2+]C2=NCC(C(F)(F)F)C=C12
InChIInChI=1S/C9H9F3N2/c1-5-3-13-8-7(5)2-6(4-14-8)9(10,11)12/h2-3,6H,4H2,1H3,(H,13,14)/p+1
InChIKeyHORNXYHADPRINO-UHFFFAOYSA-O
XLogP0.98
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-amine
CID 68101768
4-fluoro-3,5-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 124026877
4-methyl-6-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 146493748
6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 142308840
3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 163621743
(3Z)-4-(aminomethyl)-N-ethenyl-3-ethylidenepyrrol-2-amine
CID 89289290
4-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 124190153
4,5-Dimethyl-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ide;yttrium
CID 136204785
6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen
CID 142308839
5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 143384775
(3Z)-N,4-dimethyl-3-propylidene-1H-pyrrol-2-imine;ethane
CID 144116944
(3Z)-N,4-dimethyl-3-propylidene-1H-pyrrol-2-imine
CID 144116945

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium?
The IUPAC name of 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium (CID 163621742) is 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium is CC1=C[NH2+]C2=NCC(C(F)(F)F)C=C12.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium?
The InChIKey is HORNXYHADPRINO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9F3N2/c1-5-3-13-8-7(5)2-6(4-14-8)9(10,11)12/h2-3,6H,4H2,1H3,(H,13,14)/p+1.
What are the key properties of 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium?
3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium has a molecular weight of 203.19 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-1-ium is sourced from PubChem (CID 163621742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).