2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one

C16H16F3NO — CID 2738783

IUPAC2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one
SMILESO=C1C2CCN(CC2)C12CC2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO/c17-16(18,19)12-3-1-10(2-4-12)13-9-15(13)14(21)11-5-7-20(15)8-6-11/h1-4,11,13H,5-9H2
InChIKeyMMMYWHJDJNRVGE-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.23
Rot. Bonds1

About 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one

2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one (PubChem CID 2738783) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one
PubChem CID2738783
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one
SMILESO=C1C2CCN(CC2)C12CC2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO/c17-16(18,19)12-3-1-10(2-4-12)13-9-15(13)14(21)11-5-7-20(15)8-6-11/h1-4,11,13H,5-9H2
InChIKeyMMMYWHJDJNRVGE-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one?
The IUPAC name of 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one (CID 2738783) is 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one.
What is the SMILES notation for 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one?
The canonical SMILES for 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one is O=C1C2CCN(CC2)C12CC2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one?
The InChIKey is MMMYWHJDJNRVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c17-16(18,19)12-3-1-10(2-4-12)13-9-15(13)14(21)11-5-7-20(15)8-6-11/h1-4,11,13H,5-9H2.
What are the key properties of 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one?
2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one has a molecular weight of 295.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[4-(trifluoromethyl)phenyl]spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 2738783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).