5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

C19H14ClF3O2 — CID 52939563

IUPAC5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cc(-c3ccccc3Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H14ClF3O2/c20-18-4-2-1-3-17(18)13-5-11(6-14(7-13)19(21,22)23)12-8-15(24)10-16(25)9-12/h1-7,12H,8-10H2
InChIKeyGDYZXTVVHZONOQ-UHFFFAOYSA-N
MW366.77 g/mol
LogP5.43
Rot. Bonds2

About 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione (PubChem CID 52939563) has the molecular formula C19H14ClF3O2 and a molecular weight of 366.77 g/mol. Its IUPAC name is 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
PubChem CID52939563
Molecular FormulaC19H14ClF3O2
Molecular Weight366.77 g/mol
Exact Mass366.06
IUPAC Name5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cc(-c3ccccc3Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H14ClF3O2/c20-18-4-2-1-3-17(18)13-5-11(6-14(7-13)19(21,22)23)12-8-15(24)10-16(25)9-12/h1-7,12H,8-10H2
InChIKeyGDYZXTVVHZONOQ-UHFFFAOYSA-N
XLogP5.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.77
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione (CID 52939563) is 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(c2cc(-c3ccccc3Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The InChIKey is GDYZXTVVHZONOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O2/c20-18-4-2-1-3-17(18)13-5-11(6-14(7-13)19(21,22)23)12-8-15(24)10-16(25)9-12/h1-7,12H,8-10H2.
What are the key properties of 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione has a molecular weight of 366.77 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 52939563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).