2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate

C12H11F3O3 — CID 162536715

IUPAC2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
SMILESC=CC(O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-10(16)7-18-11(17)8-3-5-9(6-4-8)12(13,14)15/h2-6,10,16H,1,7H2
InChIKeyCKVOWOYOFHKQDA-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.41
Rot. Bonds4

About 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate

2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate (PubChem CID 162536715) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
PubChem CID162536715
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
SMILESC=CC(O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-10(16)7-18-11(17)8-3-5-9(6-4-8)12(13,14)15/h2-6,10,16H,1,7H2
InChIKeyCKVOWOYOFHKQDA-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate
CID 129299723
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
amino 4-(trifluoromethyl)benzoate
CID 23201930
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
CID 118688985
[(2R)-2-fluorobut-3-enyl] 4-fluorobenzoate
CID 134969528
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid
CID 156628403
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate (CID 162536715) is 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate is C=CC(O)COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate?
The InChIKey is CKVOWOYOFHKQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-10(16)7-18-11(17)8-3-5-9(6-4-8)12(13,14)15/h2-6,10,16H,1,7H2.
What are the key properties of 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate?
2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate has a molecular weight of 260.21 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 162536715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).