6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile

C10H12F3N2O+ — CID 143808984

IUPAC6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile
SMILESCC1=CC(OC(C)C(F)(F)F)=CC(C#N)[NH2+]1
InChIInChI=1S/C10H11F3N2O/c1-6-3-9(4-8(5-14)15-6)16-7(2)10(11,12)13/h3-4,7-8,15H,1-2H3/p+1
InChIKeyFZUUEVLPPNTZMB-UHFFFAOYSA-O
MW233.21 g/mol
LogP1.21
Rot. Bonds2

About 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile

6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile (PubChem CID 143808984) has the molecular formula C10H12F3N2O+ and a molecular weight of 233.21 g/mol. Its IUPAC name is 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile
PubChem CID143808984
Molecular FormulaC10H12F3N2O+
Molecular Weight233.21 g/mol
Exact Mass233.09
IUPAC Name6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile
SMILESCC1=CC(OC(C)C(F)(F)F)=CC(C#N)[NH2+]1
InChIInChI=1S/C10H11F3N2O/c1-6-3-9(4-8(5-14)15-6)16-7(2)10(11,12)13/h3-4,7-8,15H,1-2H3/p+1
InChIKeyFZUUEVLPPNTZMB-UHFFFAOYSA-O
XLogP1.21
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile?
The IUPAC name of 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile (CID 143808984) is 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile.
What is the SMILES notation for 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile?
The canonical SMILES for 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile is CC1=CC(OC(C)C(F)(F)F)=CC(C#N)[NH2+]1.
What is the InChIKey of 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile?
The InChIKey is FZUUEVLPPNTZMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11F3N2O/c1-6-3-9(4-8(5-14)15-6)16-7(2)10(11,12)13/h3-4,7-8,15H,1-2H3/p+1.
What are the key properties of 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile?
6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile has a molecular weight of 233.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile is sourced from PubChem (CID 143808984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).