4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol

C9H16F3NO2 — CID 81130526

IUPAC4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol
SMILESOC1(CNCCC(F)(F)F)CCOCC1
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)1-4-13-7-8(14)2-5-15-6-3-8/h13-14H,1-7H2
InChIKeyVXZYJHNEBPPARG-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.07
Rot. Bonds4

About 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol

4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol (PubChem CID 81130526) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol
PubChem CID81130526
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol
SMILESOC1(CNCCC(F)(F)F)CCOCC1
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)1-4-13-7-8(14)2-5-15-6-3-8/h13-14H,1-7H2
InChIKeyVXZYJHNEBPPARG-UHFFFAOYSA-N
XLogP1.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
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 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol?
The IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol (CID 81130526) is 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol is OC1(CNCCC(F)(F)F)CCOCC1.
What is the InChIKey of 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol?
The InChIKey is VXZYJHNEBPPARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c10-9(11,12)1-4-13-7-8(14)2-5-15-6-3-8/h13-14H,1-7H2.
What are the key properties of 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol?
4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol has a molecular weight of 227.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoropropylamino)methyl]oxan-4-ol is sourced from PubChem (CID 81130526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).