1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

C9H16F3NO2 — CID 65352875

IUPAC1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1COCCO1
InChIInChI=1S/C9H16F3NO2/c1-13-7(2-3-9(10,11)12)8-6-14-4-5-15-8/h7-8,13H,2-6H2,1H3
InChIKeyPIRHCSTVLNMZCA-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.33
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 65352875) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID65352875
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1COCCO1
InChIInChI=1S/C9H16F3NO2/c1-13-7(2-3-9(10,11)12)8-6-14-4-5-15-8/h7-8,13H,2-6H2,1H3
InChIKeyPIRHCSTVLNMZCA-UHFFFAOYSA-N
XLogP1.33
TPSA30.49 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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 142607542
(2R)-N-methyl-2-(trifluoromethyl)oxan-4-amine
CID 166854554
2-[1-(1-Fluorocyclohexyl)oxyethyl]morpholine
CID 175482465
5,5-Difluoro-2-(propan-2-yloxymethyl)piperidine
CID 176568305
N-(oxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 54941853
N-(oxan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 61609441
4,4,4-Trifluoro-3-(oxan-2-ylmethoxy)butan-2-amine
CID 61647834
1,1,1-Trifluoro-2-(oxan-2-ylmethoxy)pentan-3-amine
CID 61647835
N-propyl-3-(2,2,2-trifluoroethoxy)oxan-4-amine
CID 61754494
N-methyl-3-(2,2,2-trifluoroethoxy)oxan-4-amine
CID 61754901
N-ethyl-3-(2,2,2-trifluoroethoxy)oxan-4-amine
CID 61755895
N-methyl-3-(2,2,2-trifluoroethoxy)heptan-4-amine
CID 61757312

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (CID 65352875) is 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is CNC(CCC(F)(F)F)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The InChIKey is PIRHCSTVLNMZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-13-7(2-3-9(10,11)12)8-6-14-4-5-15-8/h7-8,13H,2-6H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
1-(1,4-dioxan-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 227.23 g/mol, XLogP of 1.33, 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)-4,4,4-trifluoro-N-methylbutan-1-amine is sourced from PubChem (CID 65352875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).