4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one

C9H12F3NO — CID 58278673

IUPAC4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one
SMILESO=C(CC[C@@H]1C[C@@H]2C[C@@H]2N1)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c10-9(11,12)8(14)2-1-6-3-5-4-7(5)13-6/h5-7,13H,1-4H2/t5-,6-,7+/m1/s1
InChIKeyCYDZQUDWQKBSQL-QYNIQEEDSA-N
MW207.19 g/mol
LogP1.65
Rot. Bonds3

About 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one

4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one (PubChem CID 58278673) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one
PubChem CID58278673
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one
SMILESO=C(CC[C@@H]1C[C@@H]2C[C@@H]2N1)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c10-9(11,12)8(14)2-1-6-3-5-4-7(5)13-6/h5-7,13H,1-4H2/t5-,6-,7+/m1/s1
InChIKeyCYDZQUDWQKBSQL-QYNIQEEDSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one (CID 58278673) is 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one is O=C(CC[C@@H]1C[C@@H]2C[C@@H]2N1)C(F)(F)F.
What is the InChIKey of 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one?
The InChIKey is CYDZQUDWQKBSQL-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)8(14)2-1-6-3-5-4-7(5)13-6/h5-7,13H,1-4H2/t5-,6-,7+/m1/s1.
What are the key properties of 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one?
4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one has a molecular weight of 207.19 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 58278673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).