N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid

C7H8F6N2O3 — CID 138039905

IUPACN-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CNC1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O.C2HF3O2/c6-5(7,8)4(11)10-3-1-9-2-3;3-2(4,5)1(6)7/h3,9H,1-2H2,(H,10,11);(H,6,7)
InChIKeyCVJFIYZJMNMUOX-UHFFFAOYSA-N
MW282.14 g/mol
LogP0.27
Rot. Bonds1

About N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid

N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 138039905) has the molecular formula C7H8F6N2O3 and a molecular weight of 282.14 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID138039905
Molecular FormulaC7H8F6N2O3
Molecular Weight282.14 g/mol
Exact Mass282.04
IUPAC NameN-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CNC1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O.C2HF3O2/c6-5(7,8)4(11)10-3-1-9-2-3;3-2(4,5)1(6)7/h3,9H,1-2H2,(H,10,11);(H,6,7)
InChIKeyCVJFIYZJMNMUOX-UHFFFAOYSA-N
XLogP0.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (CID 138039905) is N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is O=C(NC1CNC1)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CVJFIYZJMNMUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O.C2HF3O2/c6-5(7,8)4(11)10-3-1-9-2-3;3-2(4,5)1(6)7/h3,9H,1-2H2,(H,10,11);(H,6,7).
What are the key properties of N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 282.14 g/mol, XLogP of 0.27, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138039905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).