(1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one

C9H10F3NO2 — CID 86660252

IUPAC(1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)8(15)13-5-1-2-6(13)4-7(14)3-5/h5-6H,1-4H2/t5-,6+
InChIKeyVQAKWLUSFTURKR-OLQVQODUSA-N
MW221.18 g/mol
LogP1.27
Rot. Bonds

About (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one

(1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 86660252) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID86660252
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name(1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)8(15)13-5-1-2-6(13)4-7(14)3-5/h5-6H,1-4H2/t5-,6+
InChIKeyVQAKWLUSFTURKR-OLQVQODUSA-N
XLogP1.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one (CID 86660252) is (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)F.
What is the InChIKey of (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is VQAKWLUSFTURKR-OLQVQODUSA-N. The full InChI is InChI=1S/C9H10F3NO2/c10-9(11,12)8(15)13-5-1-2-6(13)4-7(14)3-5/h5-6H,1-4H2/t5-,6+.
What are the key properties of (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one?
(1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 221.18 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 86660252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).