N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C9H16F3NO3 — CID 81101208

IUPACN-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCC1CCOCO1
InChIInChI=1S/C9H16F3NO3/c10-9(11,12)6-14-4-2-13-5-8-1-3-15-7-16-8/h8,13H,1-7H2
InChIKeyUDSJRWWBTBQPOT-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.92
Rot. Bonds6

About N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 81101208) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID81101208
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCC1CCOCO1
InChIInChI=1S/C9H16F3NO3/c10-9(11,12)6-14-4-2-13-5-8-1-3-15-7-16-8/h8,13H,1-7H2
InChIKeyUDSJRWWBTBQPOT-UHFFFAOYSA-N
XLogP0.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 81101208) is N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCC1CCOCO1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is UDSJRWWBTBQPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c10-9(11,12)6-14-4-2-13-5-8-1-3-15-7-16-8/h8,13H,1-7H2.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 243.22 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 81101208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).