(3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid

C9H14F3NO6 — CID 171932974

IUPAC(3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCC(N)COC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO4.C2HF3O2/c1-5(9)11-3-7(8)4-12-6(2)10;3-2(4,5)1(6)7/h7H,3-4,8H2,1-2H3;(H,6,7)
InChIKeyTVVIGKKFMSOXJV-UHFFFAOYSA-N
MW289.21 g/mol
LogP0.07
Rot. Bonds4

About (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid

(3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid (PubChem CID 171932974) has the molecular formula C9H14F3NO6 and a molecular weight of 289.21 g/mol. Its IUPAC name is (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid
PubChem CID171932974
Molecular FormulaC9H14F3NO6
Molecular Weight289.21 g/mol
Exact Mass289.08
IUPAC Name(3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCC(N)COC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO4.C2HF3O2/c1-5(9)11-3-7(8)4-12-6(2)10;3-2(4,5)1(6)7/h7H,3-4,8H2,1-2H3;(H,6,7)
InChIKeyTVVIGKKFMSOXJV-UHFFFAOYSA-N
XLogP0.07
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid (CID 171932974) is (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid is CC(=O)OCC(N)COC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid?
The InChIKey is TVVIGKKFMSOXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.C2HF3O2/c1-5(9)11-3-7(8)4-12-6(2)10;3-2(4,5)1(6)7/h7H,3-4,8H2,1-2H3;(H,6,7).
What are the key properties of (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid?
(3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid has a molecular weight of 289.21 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-aminopropyl) acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).