bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine

C9H10F9NO5 — CID 146272786

IUPACbis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine
SMILESFC(F)(F)COC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8F3NO.2C2HF3O2/c6-5(7,8)3-10-4-1-9-2-4;2*3-2(4,5)1(6)7/h4,9H,1-3H2;2*(H,6,7)
InChIKeyNQHPKRYKMADJFL-UHFFFAOYSA-N
MW383.16 g/mol
LogP1.80
Rot. Bonds2

About bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine

bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine (PubChem CID 146272786) has the molecular formula C9H10F9NO5 and a molecular weight of 383.16 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine
PubChem CID146272786
Molecular FormulaC9H10F9NO5
Molecular Weight383.16 g/mol
Exact Mass383.04
IUPAC Namebis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine
SMILESFC(F)(F)COC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8F3NO.2C2HF3O2/c6-5(7,8)3-10-4-1-9-2-4;2*3-2(4,5)1(6)7/h4,9H,1-3H2;2*(H,6,7)
InChIKeyNQHPKRYKMADJFL-UHFFFAOYSA-N
XLogP1.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine (CID 146272786) is bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine is FC(F)(F)COC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine?
The InChIKey is NQHPKRYKMADJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO.2C2HF3O2/c6-5(7,8)3-10-4-1-9-2-4;2*3-2(4,5)1(6)7/h4,9H,1-3H2;2*(H,6,7).
What are the key properties of bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine?
bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine has a molecular weight of 383.16 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine is sourced from PubChem (CID 146272786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).