6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C24H22ClF3O3 — CID 91267934

IUPAC6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCc1ccc(-c2ccc(C(F)(F)F)c(Cl)c2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C24H22ClF3O3/c1-12-6-7-13(14-8-9-16(17(25)11-14)24(26,27)28)10-15(12)18-19(29)22(2,3)21(31)23(4,5)20(18)30/h6-11,18H,1-5H3
InChIKeyMIQOWJHUXDDANC-UHFFFAOYSA-N
MW450.88 g/mol
LogP6.19
Rot. Bonds2

About 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 91267934) has the molecular formula C24H22ClF3O3 and a molecular weight of 450.88 g/mol. Its IUPAC name is 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID91267934
Molecular FormulaC24H22ClF3O3
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCc1ccc(-c2ccc(C(F)(F)F)c(Cl)c2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C24H22ClF3O3/c1-12-6-7-13(14-8-9-16(17(25)11-14)24(26,27)28)10-15(12)18-19(29)22(2,3)21(31)23(4,5)20(18)30/h6-11,18H,1-5H3
InChIKeyMIQOWJHUXDDANC-UHFFFAOYSA-N
XLogP6.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 91267934) is 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is Cc1ccc(-c2ccc(C(F)(F)F)c(Cl)c2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is MIQOWJHUXDDANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3O3/c1-12-6-7-13(14-8-9-16(17(25)11-14)24(26,27)28)10-15(12)18-19(29)22(2,3)21(31)23(4,5)20(18)30/h6-11,18H,1-5H3.
What are the key properties of 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 450.88 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 91267934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).