1,1,1-trifluoro-3-methylbut-3-en-2-one

C5H5F3O — CID 15366138

IUPAC1,1,1-trifluoro-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O/c1-3(2)4(9)5(6,7)8/h1H2,2H3
InChIKeyCKFALCUNMNJMRM-UHFFFAOYSA-N
MW138.09 g/mol
LogP1.69
Rot. Bonds1

About 1,1,1-trifluoro-3-methylbut-3-en-2-one

1,1,1-trifluoro-3-methylbut-3-en-2-one (PubChem CID 15366138) has the molecular formula C5H5F3O and a molecular weight of 138.09 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methylbut-3-en-2-one
PubChem CID15366138
Molecular FormulaC5H5F3O
Molecular Weight138.09 g/mol
Exact Mass138.03
IUPAC Name1,1,1-trifluoro-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O/c1-3(2)4(9)5(6,7)8/h1H2,2H3
InChIKeyCKFALCUNMNJMRM-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1,1-difluoro-3-methylbut-3-en-2-one
CID 112575087
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
CID 118670942
1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
CID 163474865
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
CID 134899533
2,2-bis(2-methylprop-2-enoyl)propanedinitrile
CID 57094081
4,4,4-trifluoro-2-methylidene-3-oxobutanoate
CID 150725472
formic acid;3,3,3-trifluoro-2-methylprop-1-ene
CID 169187279
3,3,3-trifluoro-2-oxopropanoyl fluoride
CID 2782444
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3-methylbut-3-en-2-one (CID 15366138) is 1,1,1-trifluoro-3-methylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-methylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-methylbut-3-en-2-one is C=C(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methylbut-3-en-2-one?
The InChIKey is CKFALCUNMNJMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O/c1-3(2)4(9)5(6,7)8/h1H2,2H3.
What are the key properties of 1,1,1-trifluoro-3-methylbut-3-en-2-one?
1,1,1-trifluoro-3-methylbut-3-en-2-one has a molecular weight of 138.09 g/mol, XLogP of 1.69, 1 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-methylbut-3-en-2-one is sourced from PubChem (CID 15366138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).