4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol

C10H17BrF3NO2 — CID 114952442

IUPAC4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol
SMILESCN(CC(Br)C(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C10H17BrF3NO2/c1-15(6-8(11)10(12,13)14)7-9(16)2-4-17-5-3-9/h8,16H,2-7H2,1H3
InChIKeyAUGOUOBIPSODKQ-UHFFFAOYSA-N
MW320.15 g/mol
LogP1.79
Rot. Bonds4

About 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol

4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol (PubChem CID 114952442) has the molecular formula C10H17BrF3NO2 and a molecular weight of 320.15 g/mol. Its IUPAC name is 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol
PubChem CID114952442
Molecular FormulaC10H17BrF3NO2
Molecular Weight320.15 g/mol
Exact Mass319.04
IUPAC Name4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol
SMILESCN(CC(Br)C(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C10H17BrF3NO2/c1-15(6-8(11)10(12,13)14)7-9(16)2-4-17-5-3-9/h8,16H,2-7H2,1H3
InChIKeyAUGOUOBIPSODKQ-UHFFFAOYSA-N
XLogP1.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol (CID 114952442) is 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol is CN(CC(Br)C(F)(F)F)CC1(O)CCOCC1.
What is the InChIKey of 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol?
The InChIKey is AUGOUOBIPSODKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF3NO2/c1-15(6-8(11)10(12,13)14)7-9(16)2-4-17-5-3-9/h8,16H,2-7H2,1H3.
What are the key properties of 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol?
4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol has a molecular weight of 320.15 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-3,3,3-trifluoropropyl)-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114952442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).