1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one

C6H7F3O2 — CID 163474865

IUPAC1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
SMILESCC(C)=C(O)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3(2)4(10)5(11)6(7,8)9/h10H,1-2H3
InChIKeyBZPQQMXOPFXHFS-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.97
Rot. Bonds1

About 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one

1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one (PubChem CID 163474865) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
PubChem CID163474865
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
SMILESCC(C)=C(O)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3(2)4(10)5(11)6(7,8)9/h10H,1-2H3
InChIKeyBZPQQMXOPFXHFS-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-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

Related Compounds

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
CID 134899533
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
copper;2,2,2-trifluoroacetic acid;tetrahydrate
CID 175128506
acetic acid;2,2,2-trifluoroacetamide
CID 172805732
copper;(Z)-1,1,1,5,5,5-hexafluoro-3-hydroxypent-3-en-2-one;trimethylphosphane
CID 118855789
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one (CID 163474865) is 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one is CC(C)=C(O)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one?
The InChIKey is BZPQQMXOPFXHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-3(2)4(10)5(11)6(7,8)9/h10H,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one?
1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one is sourced from PubChem (CID 163474865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).