3-(4,4,4-trifluorobutoxy)oxan-4-amine

C9H16F3NO2 — CID 82788899

IUPAC3-(4,4,4-trifluorobutoxy)oxan-4-amine
SMILESNC1CCOCC1OCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-15-8-6-14-5-2-7(8)13/h7-8H,1-6,13H2
InChIKeyMDPSRQNBGNBJII-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.46
Rot. Bonds4

About 3-(4,4,4-trifluorobutoxy)oxan-4-amine

3-(4,4,4-trifluorobutoxy)oxan-4-amine (PubChem CID 82788899) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutoxy)oxan-4-amine.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutoxy)oxan-4-amine
PubChem CID82788899
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name3-(4,4,4-trifluorobutoxy)oxan-4-amine
SMILESNC1CCOCC1OCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-15-8-6-14-5-2-7(8)13/h7-8H,1-6,13H2
InChIKeyMDPSRQNBGNBJII-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

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 3-(4,4,4-trifluorobutoxy)oxan-4-amine?
The IUPAC name of 3-(4,4,4-trifluorobutoxy)oxan-4-amine (CID 82788899) is 3-(4,4,4-trifluorobutoxy)oxan-4-amine.
What is the SMILES notation for 3-(4,4,4-trifluorobutoxy)oxan-4-amine?
The canonical SMILES for 3-(4,4,4-trifluorobutoxy)oxan-4-amine is NC1CCOCC1OCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutoxy)oxan-4-amine?
The InChIKey is MDPSRQNBGNBJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-15-8-6-14-5-2-7(8)13/h7-8H,1-6,13H2.
What are the key properties of 3-(4,4,4-trifluorobutoxy)oxan-4-amine?
3-(4,4,4-trifluorobutoxy)oxan-4-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 3-(4,4,4-trifluorobutoxy)oxan-4-amine is sourced from PubChem (CID 82788899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).