3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine

C14H16ClF3N2O2 — CID 47054431

IUPAC3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cnc(NC2CCC3(CC2)OCCO3)c(Cl)c1
InChIInChI=1S/C14H16ClF3N2O2/c15-11-7-9(14(16,17)18)8-19-12(11)20-10-1-3-13(4-2-10)21-5-6-22-13/h7-8,10H,1-6H2,(H,19,20)
InChIKeyZRPBMGSFTCGDTL-UHFFFAOYSA-N
MW336.74 g/mol
LogP3.85
Rot. Bonds2

About 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 47054431) has the molecular formula C14H16ClF3N2O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine
PubChem CID47054431
Molecular FormulaC14H16ClF3N2O2
Molecular Weight336.74 g/mol
Exact Mass336.09
IUPAC Name3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cnc(NC2CCC3(CC2)OCCO3)c(Cl)c1
InChIInChI=1S/C14H16ClF3N2O2/c15-11-7-9(14(16,17)18)8-19-12(11)20-10-1-3-13(4-2-10)21-5-6-22-13/h7-8,10H,1-6H2,(H,19,20)
InChIKeyZRPBMGSFTCGDTL-UHFFFAOYSA-N
XLogP3.85
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine (CID 47054431) is 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cnc(NC2CCC3(CC2)OCCO3)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ZRPBMGSFTCGDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2/c15-11-7-9(14(16,17)18)8-19-12(11)20-10-1-3-13(4-2-10)21-5-6-22-13/h7-8,10H,1-6H2,(H,19,20).
What are the key properties of 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 336.74 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 47054431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).