ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate

C8H8F6O3 — CID 15040536

IUPACethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
SMILESC=C(C(=O)OCC)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O3/c1-3-17-5(15)4(2)6(16,7(9,10)11)8(12,13)14/h16H,2-3H2,1H3
InChIKeyPMHBUHIZSGSMQJ-UHFFFAOYSA-N
MW266.14 g/mol
LogP1.96
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate

ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate (PubChem CID 15040536) has the molecular formula C8H8F6O3 and a molecular weight of 266.14 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
PubChem CID15040536
Molecular FormulaC8H8F6O3
Molecular Weight266.14 g/mol
Exact Mass266.04
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
SMILESC=C(C(=O)OCC)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O3/c1-3-17-5(15)4(2)6(16,7(9,10)11)8(12,13)14/h16H,2-3H2,1H3
InChIKeyPMHBUHIZSGSMQJ-UHFFFAOYSA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
CID 175429588
CID 175995571
CID 175995571
ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
CID 134964588
ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
CID 168844951
ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
CID 162536869
ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate
CID 141256039
ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methylidenedecanoate;methyl 2-methylprop-2-enoate
CID 22556375
ethyl 2-methylprop-2-enoate
CID 130475774
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methylidenetridecanoate
CID 54321741
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoate
CID 54406577

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate (CID 15040536) is ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate is C=C(C(=O)OCC)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate?
The InChIKey is PMHBUHIZSGSMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O3/c1-3-17-5(15)4(2)6(16,7(9,10)11)8(12,13)14/h16H,2-3H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate has a molecular weight of 266.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 15040536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).