1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one

C11H7F3O — CID 11481265

IUPAC1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one
SMILESCc1ccc(C#CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H7F3O/c1-8-2-4-9(5-3-8)6-7-10(15)11(12,13)14/h2-5H,1H3
InChIKeyMKJSEHNNBNNSAH-UHFFFAOYSA-N
MW212.17 g/mol
LogP2.48
Rot. Bonds

About 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one

1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one (PubChem CID 11481265) has the molecular formula C11H7F3O and a molecular weight of 212.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one
PubChem CID11481265
Molecular FormulaC11H7F3O
Molecular Weight212.17 g/mol
Exact Mass212.04
IUPAC Name1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one
SMILESCc1ccc(C#CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H7F3O/c1-8-2-4-9(5-3-8)6-7-10(15)11(12,13)14/h2-5H,1H3
InChIKeyMKJSEHNNBNNSAH-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
CID 141357258
methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351
3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
N,N-dibutyl-3-(4-methylphenyl)prop-2-ynamide
CID 134967670
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
CID 24978072
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
tert-butyl-dimethyl-[2-(4-methylphenyl)ethynyl]silane
CID 15258945
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one (CID 11481265) is 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one is Cc1ccc(C#CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one?
The InChIKey is MKJSEHNNBNNSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O/c1-8-2-4-9(5-3-8)6-7-10(15)11(12,13)14/h2-5H,1H3.
What are the key properties of 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one?
1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one has a molecular weight of 212.17 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one is sourced from PubChem (CID 11481265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).