1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine

C9H16F3NO2 — CID 112703962

IUPAC1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine
SMILESNC(CCCC(F)(F)F)C1COCCO1
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)3-1-2-7(13)8-6-14-4-5-15-8/h7-8H,1-6,13H2
InChIKeyKPUVNCKWOUIEJC-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.46
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine

1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine (PubChem CID 112703962) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine
PubChem CID112703962
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine
SMILESNC(CCCC(F)(F)F)C1COCCO1
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)3-1-2-7(13)8-6-14-4-5-15-8/h7-8H,1-6,13H2
InChIKeyKPUVNCKWOUIEJC-UHFFFAOYSA-N
XLogP1.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine (CID 112703962) is 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine is NC(CCCC(F)(F)F)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine?
The InChIKey is KPUVNCKWOUIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c10-9(11,12)3-1-2-7(13)8-6-14-4-5-15-8/h7-8H,1-6,13H2.
What are the key properties of 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine?
1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine has a molecular weight of 227.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 112703962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).