methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate

C6H5F3O3 — CID 14642904

IUPACmethyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate
SMILESC#CC(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C6H5F3O3/c1-3-5(11,4(10)12-2)6(7,8)9/h1,11H,2H3
InChIKeyBSJCWEMJCUIAEM-UHFFFAOYSA-N
MW182.10 g/mol
LogP0.09
Rot. Bonds1

About methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate

methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate (PubChem CID 14642904) has the molecular formula C6H5F3O3 and a molecular weight of 182.10 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate
PubChem CID14642904
Molecular FormulaC6H5F3O3
Molecular Weight182.10 g/mol
Exact Mass182.02
IUPAC Namemethyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate
SMILESC#CC(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C6H5F3O3/c1-3-5(11,4(10)12-2)6(7,8)9/h1,11H,2H3
InChIKeyBSJCWEMJCUIAEM-UHFFFAOYSA-N
XLogP0.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-hydroxy-2-methylbut-3-ynoate
CID 86693195
Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 13384224
2-Hydroxy-2-trifluoromethyl-pent-4-ynoic acid methyl ester
CID 12121555
3,3,3-Trifluoro-2-methoxy-2-methylpropanoic acid
CID 9834081
Ethyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate
CID 85647294
Methyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate
CID 12121553
ethyl (2S)-2-hydroxy-2-(trifluoromethyl)hept-3-ynoate
CID 101535566
ethyl (2R)-2-hydroxy-2-(trifluoromethyl)oct-3-ynoate
CID 102262848
Ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate
CID 14642906
(2R)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid
CID 13240668
(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid
CID 13240669
Methyl (R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 53969069

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate?
The IUPAC name of methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate (CID 14642904) is methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate.
What is the SMILES notation for methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate?
The canonical SMILES for methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate is C#CC(O)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate?
The InChIKey is BSJCWEMJCUIAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O3/c1-3-5(11,4(10)12-2)6(7,8)9/h1,11H,2H3.
What are the key properties of methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate?
methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate has a molecular weight of 182.10 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate is sourced from PubChem (CID 14642904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).