2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile

C16H18F3N3O — CID 133377674

IUPAC2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)13-4-3-11(10-20)14(22-13)21-12-5-8-23-15(9-12)6-1-2-7-15/h3-4,12H,1-2,5-9H2,(H,21,22)
InChIKeyXAQBBHDMDIOXTG-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.88
Rot. Bonds2

About 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133377674) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133377674
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)13-4-3-11(10-20)14(22-13)21-12-5-8-23-15(9-12)6-1-2-7-15/h3-4,12H,1-2,5-9H2,(H,21,22)
InChIKeyXAQBBHDMDIOXTG-UHFFFAOYSA-N
XLogP3.88
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 133377674) is 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1NC1CCOC2(CCCC2)C1.
What is the InChIKey of 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XAQBBHDMDIOXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-16(18,19)13-4-3-11(10-20)14(22-13)21-12-5-8-23-15(9-12)6-1-2-7-15/h3-4,12H,1-2,5-9H2,(H,21,22).
What are the key properties of 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 325.33 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxaspiro[4.5]decan-9-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133377674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).