N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine

C9H16F3NO2 — CID 115518329

IUPACN-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCC1CCOCO1
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-13-6-8-2-5-14-7-15-8/h8,13H,1-7H2
InChIKeyCKLPJFXUVLWACD-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.68
Rot. Bonds5

About N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine

N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 115518329) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine
PubChem CID115518329
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCC1CCOCO1
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-13-6-8-2-5-14-7-15-8/h8,13H,1-7H2
InChIKeyCKLPJFXUVLWACD-UHFFFAOYSA-N
XLogP1.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine (CID 115518329) is N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCC1CCOCO1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is CKLPJFXUVLWACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-13-6-8-2-5-14-7-15-8/h8,13H,1-7H2.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine?
N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 227.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115518329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).