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

C10H18F3NO3 — CID 54962131

IUPACN-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCC1COCCO1
InChIInChI=1S/C10H18F3NO3/c11-10(12,13)8-16-3-1-2-14-6-9-7-15-4-5-17-9/h9,14H,1-8H2
InChIKeyANZYXRKLPOXHMI-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.96
Rot. Bonds7

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

N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 54962131) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID54962131
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCC1COCCO1
InChIInChI=1S/C10H18F3NO3/c11-10(12,13)8-16-3-1-2-14-6-9-7-15-4-5-17-9/h9,14H,1-8H2
InChIKeyANZYXRKLPOXHMI-UHFFFAOYSA-N
XLogP0.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.96
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-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 54962131) is N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is FC(F)(F)COCCCNCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is ANZYXRKLPOXHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c11-10(12,13)8-16-3-1-2-14-6-9-7-15-4-5-17-9/h9,14H,1-8H2.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 257.25 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 54962131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).