prop-2-ynyl 4-(trifluoromethyl)benzoate

C11H7F3O2 — CID 91726246

IUPACprop-2-ynyl 4-(trifluoromethyl)benzoate
SMILESC#CCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3O2/c1-2-7-16-10(15)8-3-5-9(6-4-8)11(12,13)14/h1,3-6H,7H2
InChIKeyXFPFLWDFZSVNJI-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.50
Rot. Bonds2

About prop-2-ynyl 4-(trifluoromethyl)benzoate

prop-2-ynyl 4-(trifluoromethyl)benzoate (PubChem CID 91726246) has the molecular formula C11H7F3O2 and a molecular weight of 228.17 g/mol. Its IUPAC name is prop-2-ynyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-(trifluoromethyl)benzoate
PubChem CID91726246
Molecular FormulaC11H7F3O2
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Nameprop-2-ynyl 4-(trifluoromethyl)benzoate
SMILESC#CCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3O2/c1-2-7-16-10(15)8-3-5-9(6-4-8)11(12,13)14/h1,3-6H,7H2
InChIKeyXFPFLWDFZSVNJI-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

amino 4-(trifluoromethyl)benzoate
CID 23201930
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
CID 162536715
4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
CID 176908832
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate
CID 9415138
prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
CID 47110953

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-(trifluoromethyl)benzoate?
The IUPAC name of prop-2-ynyl 4-(trifluoromethyl)benzoate (CID 91726246) is prop-2-ynyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for prop-2-ynyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for prop-2-ynyl 4-(trifluoromethyl)benzoate is C#CCOC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of prop-2-ynyl 4-(trifluoromethyl)benzoate?
The InChIKey is XFPFLWDFZSVNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O2/c1-2-7-16-10(15)8-3-5-9(6-4-8)11(12,13)14/h1,3-6H,7H2.
What are the key properties of prop-2-ynyl 4-(trifluoromethyl)benzoate?
prop-2-ynyl 4-(trifluoromethyl)benzoate has a molecular weight of 228.17 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).