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

C9H12F3NO — CID 11830608

IUPAC(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C9H12F3NO/c10-9(11,12)5-13-6-1-2-7(13)4-8(14)3-6/h6-7H,1-5H2/t6-,7+
InChIKeyPFWHBGBCEGCDJT-KNVOCYPGSA-N
MW207.19 g/mol
LogP1.74
Rot. Bonds1

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

(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 11830608) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID11830608
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C9H12F3NO/c10-9(11,12)5-13-6-1-2-7(13)4-8(14)3-6/h6-7H,1-5H2/t6-,7+
InChIKeyPFWHBGBCEGCDJT-KNVOCYPGSA-N
XLogP1.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one (CID 11830608) is (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F.
What is the InChIKey of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is PFWHBGBCEGCDJT-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)5-13-6-1-2-7(13)4-8(14)3-6/h6-7H,1-5H2/t6-,7+.
What are the key properties of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 207.19 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11830608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).