but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate

C12H9F3O3 — CID 152749455

IUPACbut-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate
SMILESC#CC(C)OC(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3O3/c1-3-8(2)17-11(16)18-10-7-5-4-6-9(10)12(13,14)15/h1,4-8H,2H3
InChIKeyOCSPTYNKXHNQQV-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.24
Rot. Bonds2

About but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate

but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate (PubChem CID 152749455) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate.

Molecular Properties

Compound Namebut-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate
PubChem CID152749455
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Namebut-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate
SMILESC#CC(C)OC(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3O3/c1-3-8(2)17-11(16)18-10-7-5-4-6-9(10)12(13,14)15/h1,4-8H,2H3
InChIKeyOCSPTYNKXHNQQV-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate 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

1-chloroethyl [2-(trifluoromethyl)phenyl] carbonate
CID 86731840
[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate
CID 90367780
1-[2-(trifluoromethyl)phenoxy]ethyl acetate
CID 69255536
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
CID 69130043
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid
CID 54454024
(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119238412
2-[4-[2-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 23325091
1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate
CID 157142178
but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate
CID 160721930

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate?
The IUPAC name of but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate (CID 152749455) is but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate.
What is the SMILES notation for but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate?
The canonical SMILES for but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate is C#CC(C)OC(=O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate?
The InChIKey is OCSPTYNKXHNQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-3-8(2)17-11(16)18-10-7-5-4-6-9(10)12(13,14)15/h1,4-8H,2H3.
What are the key properties of but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate?
but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate has a molecular weight of 258.19 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 152749455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).