4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one

C18H17F3O2 — CID 58197494

IUPAC4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC(F)(F)F)cc1C2=O
InChIInChI=1S/C18H17F3O2/c1-23-14-5-7-17(8-6-14)11-13-3-2-12(4-9-18(19,20)21)10-15(13)16(17)22/h2-3,10,14H,5-8,11H2,1H3
InChIKeyWDJYCOPQFVHLLY-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.91
Rot. Bonds1

About 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one

4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 58197494) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID58197494
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC(F)(F)F)cc1C2=O
InChIInChI=1S/C18H17F3O2/c1-23-14-5-7-17(8-6-14)11-13-3-2-12(4-9-18(19,20)21)10-15(13)16(17)22/h2-3,10,14H,5-8,11H2,1H3
InChIKeyWDJYCOPQFVHLLY-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (CID 58197494) is 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is COC1CCC2(CC1)Cc1ccc(C#CC(F)(F)F)cc1C2=O.
What is the InChIKey of 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is WDJYCOPQFVHLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-23-14-5-7-17(8-6-14)11-13-3-2-12(4-9-18(19,20)21)10-15(13)16(17)22/h2-3,10,14H,5-8,11H2,1H3.
What are the key properties of 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 322.33 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methoxy-6-(3,3,3-trifluoroprop-1-ynyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 58197494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).