4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one

C12H12F3NO — CID 70944569

IUPAC4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
SMILESO=C1CC(C2=CC(C(F)(F)F)C=CC=C2)CN1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)10-4-2-1-3-8(5-10)9-6-11(17)16-7-9/h1-5,9-10H,6-7H2,(H,16,17)
InChIKeyZWCAKAMZRMOAHR-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.35
Rot. Bonds1

About 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one

4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one (PubChem CID 70944569) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
PubChem CID70944569
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
SMILESO=C1CC(C2=CC(C(F)(F)F)C=CC=C2)CN1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)10-4-2-1-3-8(5-10)9-6-11(17)16-7-9/h1-5,9-10H,6-7H2,(H,16,17)
InChIKeyZWCAKAMZRMOAHR-UHFFFAOYSA-N
XLogP2.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one?
The IUPAC name of 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one (CID 70944569) is 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one is O=C1CC(C2=CC(C(F)(F)F)C=CC=C2)CN1.
What is the InChIKey of 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one?
The InChIKey is ZWCAKAMZRMOAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)10-4-2-1-3-8(5-10)9-6-11(17)16-7-9/h1-5,9-10H,6-7H2,(H,16,17).
What are the key properties of 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one?
4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one has a molecular weight of 243.23 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 70944569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).