1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone

C20H17F3O2 — CID 141496439

IUPAC1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone
SMILESCC(=O)C1(C(C)=O)CC(C(F)(F)F)=CC1c1cccc2ccccc12
InChIInChI=1S/C20H17F3O2/c1-12(24)19(13(2)25)11-15(20(21,22)23)10-18(19)17-9-5-7-14-6-3-4-8-16(14)17/h3-10,18H,11H2,1-2H3
InChIKeyKFABLINVGYUEHX-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.98
Rot. Bonds3

About 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone

1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone (PubChem CID 141496439) has the molecular formula C20H17F3O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone
PubChem CID141496439
Molecular FormulaC20H17F3O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone
SMILESCC(=O)C1(C(C)=O)CC(C(F)(F)F)=CC1c1cccc2ccccc12
InChIInChI=1S/C20H17F3O2/c1-12(24)19(13(2)25)11-15(20(21,22)23)10-18(19)17-9-5-7-14-6-3-4-8-16(14)17/h3-10,18H,11H2,1-2H3
InChIKeyKFABLINVGYUEHX-UHFFFAOYSA-N
XLogP4.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone?
The IUPAC name of 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone (CID 141496439) is 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone?
The canonical SMILES for 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone is CC(=O)C1(C(C)=O)CC(C(F)(F)F)=CC1c1cccc2ccccc12.
What is the InChIKey of 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone?
The InChIKey is KFABLINVGYUEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O2/c1-12(24)19(13(2)25)11-15(20(21,22)23)10-18(19)17-9-5-7-14-6-3-4-8-16(14)17/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone?
1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone has a molecular weight of 346.35 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone is sourced from PubChem (CID 141496439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).