(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione

C16H17F3O2 — CID 132536375

IUPAC(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione
SMILESCCC1(CC)C(=O)C[C@H](c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C16H17F3O2/c1-3-15(4-2)13(20)9-12(14(15)21)10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyFWLFISNPWNVGKW-GFCCVEGCSA-N
MW298.30 g/mol
LogP4.14
Rot. Bonds3

About (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione

(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione (PubChem CID 132536375) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione
PubChem CID132536375
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione
SMILESCCC1(CC)C(=O)C[C@H](c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C16H17F3O2/c1-3-15(4-2)13(20)9-12(14(15)21)10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyFWLFISNPWNVGKW-GFCCVEGCSA-N
XLogP4.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 54.14
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 (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione?
The IUPAC name of (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione (CID 132536375) is (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione.
What is the SMILES notation for (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione?
The canonical SMILES for (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione is CCC1(CC)C(=O)C[C@H](c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione?
The InChIKey is FWLFISNPWNVGKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-3-15(4-2)13(20)9-12(14(15)21)10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1.
What are the key properties of (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione?
(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione has a molecular weight of 298.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione is sourced from PubChem (CID 132536375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).