2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione

C21H18ClF3O2 — CID 123590867

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1C(=O)CCCC1=O
InChIInChI=1S/C21H18ClF3O2/c1-2-12-6-7-13(10-15(12)20-18(26)4-3-5-19(20)27)14-8-9-17(22)16(11-14)21(23,24)25/h6-11,20H,2-5H2,1H3
InChIKeyNTUNEIGMVAKUAO-UHFFFAOYSA-N
MW394.82 g/mol
LogP5.99
Rot. Bonds3

About 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione (PubChem CID 123590867) has the molecular formula C21H18ClF3O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione
PubChem CID123590867
Molecular FormulaC21H18ClF3O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1C(=O)CCCC1=O
InChIInChI=1S/C21H18ClF3O2/c1-2-12-6-7-13(10-15(12)20-18(26)4-3-5-19(20)27)14-8-9-17(22)16(11-14)21(23,24)25/h6-11,20H,2-5H2,1H3
InChIKeyNTUNEIGMVAKUAO-UHFFFAOYSA-N
XLogP5.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.82
LogP ≤ 55.99
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 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione (CID 123590867) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione is CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1C(=O)CCCC1=O.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione?
The InChIKey is NTUNEIGMVAKUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3O2/c1-2-12-6-7-13(10-15(12)20-18(26)4-3-5-19(20)27)14-8-9-17(22)16(11-14)21(23,24)25/h6-11,20H,2-5H2,1H3.
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione has a molecular weight of 394.82 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 123590867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).