N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine

C13H16F3N3O2 — CID 84583285

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NC2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-3-6-17-11(19-10)18-9-1-4-12(5-2-9)20-7-8-21-12/h3,6,9H,1-2,4-5,7-8H2,(H,17,18,19)
InChIKeyMLGGUCNIDDGGET-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.59
Rot. Bonds2

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 84583285) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID84583285
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NC2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-3-6-17-11(19-10)18-9-1-4-12(5-2-9)20-7-8-21-12/h3,6,9H,1-2,4-5,7-8H2,(H,17,18,19)
InChIKeyMLGGUCNIDDGGET-UHFFFAOYSA-N
XLogP2.59
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 84583285) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(NC2CCC3(CC2)OCCO3)n1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MLGGUCNIDDGGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-3-6-17-11(19-10)18-9-1-4-12(5-2-9)20-7-8-21-12/h3,6,9H,1-2,4-5,7-8H2,(H,17,18,19).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 303.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 84583285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).