4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile

C9H8F3N2O- — CID 153224337

IUPAC4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile
SMILESCC(OC1=CC(C#N)[N-]C=C1)C(F)(F)F
InChIInChI=1S/C9H8F3N2O/c1-6(9(10,11)12)15-8-2-3-14-7(4-8)5-13/h2-4,6-7H,1H3/q-1
InChIKeyWOHBNYFARWXRJQ-UHFFFAOYSA-N
MW217.17 g/mol
LogP2.63
Rot. Bonds2

About 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile

4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile (PubChem CID 153224337) has the molecular formula C9H8F3N2O- and a molecular weight of 217.17 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile
PubChem CID153224337
Molecular FormulaC9H8F3N2O-
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile
SMILESCC(OC1=CC(C#N)[N-]C=C1)C(F)(F)F
InChIInChI=1S/C9H8F3N2O/c1-6(9(10,11)12)15-8-2-3-14-7(4-8)5-13/h2-4,6-7H,1H3/q-1
InChIKeyWOHBNYFARWXRJQ-UHFFFAOYSA-N
XLogP2.63
TPSA47.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1,2-dimethyl-4-(trifluoromethoxy)-2H-pyridine
CID 59864809
6-Methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile
CID 68266845
6-Methyl-4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridin-1-ium-2-carbonitrile
CID 143808984
4-(1,1,1-Trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile
CID 143808999
(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

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile (CID 153224337) is 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile is CC(OC1=CC(C#N)[N-]C=C1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile?
The InChIKey is WOHBNYFARWXRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N2O/c1-6(9(10,11)12)15-8-2-3-14-7(4-8)5-13/h2-4,6-7H,1H3/q-1.
What are the key properties of 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile?
4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile has a molecular weight of 217.17 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yloxy)-2H-pyridin-1-ide-2-carbonitrile is sourced from PubChem (CID 153224337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).