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

C21H17ClF4O2 — CID 123647366

IUPAC2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2F)cc1C1C(=O)CCCC1=O
InChIInChI=1S/C21H17ClF4O2/c1-2-11-6-7-12(10-14(11)18-16(27)4-3-5-17(18)28)13-8-9-15(22)19(20(13)23)21(24,25)26/h6-10,18H,2-5H2,1H3
InChIKeyXEDSAFFNTUVWTB-UHFFFAOYSA-N
MW412.81 g/mol
LogP6.13
Rot. Bonds3

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

2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione (PubChem CID 123647366) has the molecular formula C21H17ClF4O2 and a molecular weight of 412.81 g/mol. Its IUPAC name is 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione
PubChem CID123647366
Molecular FormulaC21H17ClF4O2
Molecular Weight412.81 g/mol
Exact Mass412.09
IUPAC Name2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2F)cc1C1C(=O)CCCC1=O
InChIInChI=1S/C21H17ClF4O2/c1-2-11-6-7-12(10-14(11)18-16(27)4-3-5-17(18)28)13-8-9-15(22)19(20(13)23)21(24,25)26/h6-10,18H,2-5H2,1H3
InChIKeyXEDSAFFNTUVWTB-UHFFFAOYSA-N
XLogP6.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.81
LogP ≤ 56.13
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-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione (CID 123647366) is 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione is CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2F)cc1C1C(=O)CCCC1=O.
What is the InChIKey of 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione?
The InChIKey is XEDSAFFNTUVWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4O2/c1-2-11-6-7-12(10-14(11)18-16(27)4-3-5-17(18)28)13-8-9-15(22)19(20(13)23)21(24,25)26/h6-10,18H,2-5H2,1H3.
What are the key properties of 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione?
2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione has a molecular weight of 412.81 g/mol, XLogP of 6.13, 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-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 123647366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).