1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one

C9H11F3O — CID 101010841

IUPAC1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one
SMILESC=CCC(CC=C)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-3-5-7(6-4-2)8(13)9(10,11)12/h3-4,7H,1-2,5-6H2
InChIKeyNGEXHISEIMBTQN-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.89
Rot. Bonds5

About 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one

1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one (PubChem CID 101010841) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one
PubChem CID101010841
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one
SMILESC=CCC(CC=C)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-3-5-7(6-4-2)8(13)9(10,11)12/h3-4,7H,1-2,5-6H2
InChIKeyNGEXHISEIMBTQN-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one (CID 101010841) is 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one is C=CCC(CC=C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one?
The InChIKey is NGEXHISEIMBTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-3-5-7(6-4-2)8(13)9(10,11)12/h3-4,7H,1-2,5-6H2.
What are the key properties of 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one?
1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one has a molecular weight of 192.18 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-prop-2-enylhex-5-en-2-one is sourced from PubChem (CID 101010841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).