4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one

C9H11F3O — CID 83262386

IUPAC4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one
SMILESO=C1CC=C(CCC(F)(F)F)CC1
InChIInChI=1S/C9H11F3O/c10-9(11,12)6-5-7-1-3-8(13)4-2-7/h1H,2-6H2
InChIKeyIHEONDSLMVFQLG-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.01
Rot. Bonds2

About 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one

4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one (PubChem CID 83262386) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one
PubChem CID83262386
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one
SMILESO=C1CC=C(CCC(F)(F)F)CC1
InChIInChI=1S/C9H11F3O/c10-9(11,12)6-5-7-1-3-8(13)4-2-7/h1H,2-6H2
InChIKeyIHEONDSLMVFQLG-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one?
The IUPAC name of 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one (CID 83262386) is 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one?
The canonical SMILES for 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one is O=C1CC=C(CCC(F)(F)F)CC1.
What is the InChIKey of 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one?
The InChIKey is IHEONDSLMVFQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c10-9(11,12)6-5-7-1-3-8(13)4-2-7/h1H,2-6H2.
What are the key properties of 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one?
4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one has a molecular weight of 192.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one is sourced from PubChem (CID 83262386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).