oxan-3-amine;2,2,2-trifluoroacetic acid

C7H12F3NO3 — CID 78048070

IUPACoxan-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO.C2HF3O2/c6-5-2-1-3-7-4-5;3-2(4,5)1(6)7/h5H,1-4,6H2;(H,6,7)
InChIKeyIUCZQCONDJHZQX-UHFFFAOYSA-N
MW215.17 g/mol
LogP0.76
Rot. Bonds

About oxan-3-amine;2,2,2-trifluoroacetic acid

oxan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 78048070) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is oxan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID78048070
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Nameoxan-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO.C2HF3O2/c6-5-2-1-3-7-4-5;3-2(4,5)1(6)7/h5H,1-4,6H2;(H,6,7)
InChIKeyIUCZQCONDJHZQX-UHFFFAOYSA-N
XLogP0.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-3-amine
CID 5200320
cyclopropanamine;bis(2,2,2-trifluoroacetic acid)
CID 162300046
oxolane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 172778209
(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159784262
bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)
CID 87462470
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
(3R)-oxane-3-carboxylic acid
CID 42554318
2,2-difluoro-3-(oxolan-3-yl)propanoic acid
CID 105438514
2-fluoro-2-methyl-1-(oxan-3-yl)propan-1-one
CID 130562345
cyclooctylhydrazine;2,2,2-trifluoroacetic acid
CID 68818216
[[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate
CID 89421166
cyclopentanol;2,2,2-trifluoroacetic acid
CID 175723828

Frequently Asked Questions

What is the IUPAC name of oxan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of oxan-3-amine;2,2,2-trifluoroacetic acid (CID 78048070) is oxan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxan-3-amine;2,2,2-trifluoroacetic acid is NC1CCCOC1.O=C(O)C(F)(F)F.
What is the InChIKey of oxan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IUCZQCONDJHZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C2HF3O2/c6-5-2-1-3-7-4-5;3-2(4,5)1(6)7/h5H,1-4,6H2;(H,6,7).
What are the key properties of oxan-3-amine;2,2,2-trifluoroacetic acid?
oxan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 215.17 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 78048070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).