4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol

C12H23F3N2O2 — CID 114948493

IUPAC4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol
SMILESCCC(N)C(N(C)CC1(O)CCOCC1)C(F)(F)F
InChIInChI=1S/C12H23F3N2O2/c1-3-9(16)10(12(13,14)15)17(2)8-11(18)4-6-19-7-5-11/h9-10,18H,3-8,16H2,1-2H3
InChIKeyXILUHQHMGQNPRQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.13
Rot. Bonds5

About 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol

4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol (PubChem CID 114948493) has the molecular formula C12H23F3N2O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol
PubChem CID114948493
Molecular FormulaC12H23F3N2O2
Molecular Weight284.32 g/mol
Exact Mass284.17
IUPAC Name4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol
SMILESCCC(N)C(N(C)CC1(O)CCOCC1)C(F)(F)F
InChIInChI=1S/C12H23F3N2O2/c1-3-9(16)10(12(13,14)15)17(2)8-11(18)4-6-19-7-5-11/h9-10,18H,3-8,16H2,1-2H3
InChIKeyXILUHQHMGQNPRQ-UHFFFAOYSA-N
XLogP1.13
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol (CID 114948493) is 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol is CCC(N)C(N(C)CC1(O)CCOCC1)C(F)(F)F.
What is the InChIKey of 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol?
The InChIKey is XILUHQHMGQNPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2/c1-3-9(16)10(12(13,14)15)17(2)8-11(18)4-6-19-7-5-11/h9-10,18H,3-8,16H2,1-2H3.
What are the key properties of 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol?
4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol has a molecular weight of 284.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-amino-1,1,1-trifluoropentan-2-yl)-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114948493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).