4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one

C21H17F2NO — CID 58197777

IUPAC4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(F)(F)CC2)C3)c1
InChIInChI=1S/C21H17F2NO/c1-24-17-4-2-3-14(11-17)15-5-6-16-13-20(19(25)18(16)12-15)7-9-21(22,23)10-8-20/h2-6,11-12H,7-10,13H2
InChIKeyGBZVMOGVLSMEDK-UHFFFAOYSA-N
MW337.37 g/mol
LogP5.84
Rot. Bonds1

About 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one

4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 58197777) has the molecular formula C21H17F2NO and a molecular weight of 337.37 g/mol. Its IUPAC name is 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID58197777
Molecular FormulaC21H17F2NO
Molecular Weight337.37 g/mol
Exact Mass337.13
IUPAC Name4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(F)(F)CC2)C3)c1
InChIInChI=1S/C21H17F2NO/c1-24-17-4-2-3-14(11-17)15-5-6-16-13-20(19(25)18(16)12-15)7-9-21(22,23)10-8-20/h2-6,11-12H,7-10,13H2
InChIKeyGBZVMOGVLSMEDK-UHFFFAOYSA-N
XLogP5.84
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (CID 58197777) is 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(F)(F)CC2)C3)c1.
What is the InChIKey of 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is GBZVMOGVLSMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO/c1-24-17-4-2-3-14(11-17)15-5-6-16-13-20(19(25)18(16)12-15)7-9-21(22,23)10-8-20/h2-6,11-12H,7-10,13H2.
What are the key properties of 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 337.37 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4',4'-difluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 58197777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).