N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine

C13H22F3NO2 — CID 103903819

IUPACN-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCC(CC(F)(F)F)NC1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22F3NO2/c1-10(8-13(14,15)16)17-11-2-5-19-12(9-11)3-6-18-7-4-12/h10-11,17H,2-9H2,1H3
InChIKeyPEPVLGHAUFZPBG-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.65
Rot. Bonds3

About N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine

N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 103903819) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID103903819
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCC(CC(F)(F)F)NC1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22F3NO2/c1-10(8-13(14,15)16)17-11-2-5-19-12(9-11)3-6-18-7-4-12/h10-11,17H,2-9H2,1H3
InChIKeyPEPVLGHAUFZPBG-UHFFFAOYSA-N
XLogP2.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine (CID 103903819) is N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine is CC(CC(F)(F)F)NC1CCOC2(CCOCC2)C1.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is PEPVLGHAUFZPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-10(8-13(14,15)16)17-11-2-5-19-12(9-11)3-6-18-7-4-12/h10-11,17H,2-9H2,1H3.
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine?
N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 281.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 103903819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).