3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one

C9H9F3O2 — CID 71472844

IUPAC3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one
SMILESO=C1C=C(OCCC(F)=C(F)F)CC1
InChIInChI=1S/C9H9F3O2/c10-8(9(11)12)3-4-14-7-2-1-6(13)5-7/h5H,1-4H2
InChIKeyJTKHUJHHNPXZGG-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.72
Rot. Bonds4

About 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one

3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one (PubChem CID 71472844) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one
PubChem CID71472844
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one
SMILESO=C1C=C(OCCC(F)=C(F)F)CC1
InChIInChI=1S/C9H9F3O2/c10-8(9(11)12)3-4-14-7-2-1-6(13)5-7/h5H,1-4H2
InChIKeyJTKHUJHHNPXZGG-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one?
The IUPAC name of 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one (CID 71472844) is 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one?
The canonical SMILES for 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one is O=C1C=C(OCCC(F)=C(F)F)CC1.
What is the InChIKey of 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one?
The InChIKey is JTKHUJHHNPXZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c10-8(9(11)12)3-4-14-7-2-1-6(13)5-7/h5H,1-4H2.
What are the key properties of 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one?
3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one has a molecular weight of 206.16 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4-trifluorobut-3-enoxy)cyclopent-2-en-1-one is sourced from PubChem (CID 71472844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).