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

C24H22F3NO — CID 58198003

IUPAC6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(CCC(F)(F)F)CC2)C3)c1
InChIInChI=1S/C24H22F3NO/c1-28-20-4-2-3-17(13-20)18-5-6-19-15-23(22(29)21(19)14-18)10-7-16(8-11-23)9-12-24(25,26)27/h2-6,13-14,16H,7-12,15H2
InChIKeyLDPXWPGQCOWEPS-UHFFFAOYSA-N
MW397.44 g/mol
LogP7.16
Rot. Bonds3

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

6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 58198003) has the molecular formula C24H22F3NO and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID58198003
Molecular FormulaC24H22F3NO
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(CCC(F)(F)F)CC2)C3)c1
InChIInChI=1S/C24H22F3NO/c1-28-20-4-2-3-17(13-20)18-5-6-19-15-23(22(29)21(19)14-18)10-7-16(8-11-23)9-12-24(25,26)27/h2-6,13-14,16H,7-12,15H2
InChIKeyLDPXWPGQCOWEPS-UHFFFAOYSA-N
XLogP7.16
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (CID 58198003) is 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(CCC(F)(F)F)CC2)C3)c1.
What is the InChIKey of 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is LDPXWPGQCOWEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO/c1-28-20-4-2-3-17(13-20)18-5-6-19-15-23(22(29)21(19)14-18)10-7-16(8-11-23)9-12-24(25,26)27/h2-6,13-14,16H,7-12,15H2.
What are the key properties of 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 397.44 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-isocyanophenyl)-4'-(3,3,3-trifluoropropyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 58198003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).