2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine

C14H17F6N3O5 — CID 175887930

IUPAC2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
SMILESN[C@@H]1CC[C@@H](c2nnc(C3(OC(F)(F)F)CCC3)o2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3.C2HF3O2/c13-12(14,15)21-11(4-1-5-11)10-18-17-9(20-10)8-3-2-7(16)6-19-8;3-2(4,5)1(6)7/h7-8H,1-6,16H2;(H,6,7)/t7-,8+;/m1./s1
InChIKeySSEXSXYAHZJBAX-WLYNEOFISA-N
MW421.29 g/mol
LogP2.80
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine

2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine (PubChem CID 175887930) has the molecular formula C14H17F6N3O5 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
PubChem CID175887930
Molecular FormulaC14H17F6N3O5
Molecular Weight421.29 g/mol
Exact Mass421.11
IUPAC Name2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
SMILESN[C@@H]1CC[C@@H](c2nnc(C3(OC(F)(F)F)CCC3)o2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3.C2HF3O2/c13-12(14,15)21-11(4-1-5-11)10-18-17-9(20-10)8-3-2-7(16)6-19-8;3-2(4,5)1(6)7/h7-8H,1-6,16H2;(H,6,7)/t7-,8+;/m1./s1
InChIKeySSEXSXYAHZJBAX-WLYNEOFISA-N
XLogP2.80
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine?
The IUPAC name of 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine (CID 175887930) is 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine is N[C@@H]1CC[C@@H](c2nnc(C3(OC(F)(F)F)CCC3)o2)OC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine?
The InChIKey is SSEXSXYAHZJBAX-WLYNEOFISA-N. The full InChI is InChI=1S/C12H16F3N3O3.C2HF3O2/c13-12(14,15)21-11(4-1-5-11)10-18-17-9(20-10)8-3-2-7(16)6-19-8;3-2(4,5)1(6)7/h7-8H,1-6,16H2;(H,6,7)/t7-,8+;/m1./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine?
2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine has a molecular weight of 421.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine is sourced from PubChem (CID 175887930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).