4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol

C12H22F3NO3 — CID 114952671

IUPAC4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol
SMILESCN(CCCOCC(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C12H22F3NO3/c1-16(5-2-6-19-10-12(13,14)15)9-11(17)3-7-18-8-4-11/h17H,2-10H2,1H3
InChIKeyQMCVWEGCBABWFC-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.43
Rot. Bonds7

About 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol

4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol (PubChem CID 114952671) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol
PubChem CID114952671
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Name4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol
SMILESCN(CCCOCC(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C12H22F3NO3/c1-16(5-2-6-19-10-12(13,14)15)9-11(17)3-7-18-8-4-11/h17H,2-10H2,1H3
InChIKeyQMCVWEGCBABWFC-UHFFFAOYSA-N
XLogP1.43
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.43
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 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol (CID 114952671) is 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol is CN(CCCOCC(F)(F)F)CC1(O)CCOCC1.
What is the InChIKey of 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol?
The InChIKey is QMCVWEGCBABWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-16(5-2-6-19-10-12(13,14)15)9-11(17)3-7-18-8-4-11/h17H,2-10H2,1H3.
What are the key properties of 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol?
4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol has a molecular weight of 285.31 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 114952671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).