(4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate

C8H12F3NO3 — CID 137376621

IUPAC(4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate
SMILESNC1(COC(=O)C(F)(F)F)CCOCC1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(13)15-5-7(12)1-3-14-4-2-7/h1-5,12H2
InChIKeyNTOHYPQCEGMXSM-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.60
Rot. Bonds2

About (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate

(4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate (PubChem CID 137376621) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate
PubChem CID137376621
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate
SMILESNC1(COC(=O)C(F)(F)F)CCOCC1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(13)15-5-7(12)1-3-14-4-2-7/h1-5,12H2
InChIKeyNTOHYPQCEGMXSM-UHFFFAOYSA-N
XLogP0.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate (CID 137376621) is (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate is NC1(COC(=O)C(F)(F)F)CCOCC1.
What is the InChIKey of (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate?
The InChIKey is NTOHYPQCEGMXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)6(13)15-5-7(12)1-3-14-4-2-7/h1-5,12H2.
What are the key properties of (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate?
(4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate has a molecular weight of 227.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminooxan-4-yl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 137376621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).