ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate

C7H11F3O4 — CID 18987703

IUPACethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)C(O)(O)C(F)(F)F
InChIInChI=1S/C7H11F3O4/c1-3-14-5(11)4(2)6(12,13)7(8,9)10/h4,12-13H,3H2,1-2H3
InChIKeyRTZZWBBJDUFLJJ-UHFFFAOYSA-N
MW216.15 g/mol
LogP0.43
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate

ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate (PubChem CID 18987703) has the molecular formula C7H11F3O4 and a molecular weight of 216.15 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate
PubChem CID18987703
Molecular FormulaC7H11F3O4
Molecular Weight216.15 g/mol
Exact Mass216.06
IUPAC Nameethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)C(O)(O)C(F)(F)F
InChIInChI=1S/C7H11F3O4/c1-3-14-5(11)4(2)6(12,13)7(8,9)10/h4,12-13H,3H2,1-2H3
InChIKeyRTZZWBBJDUFLJJ-UHFFFAOYSA-N
XLogP0.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate (CID 18987703) is ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate is CCOC(=O)C(C)C(O)(O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate?
The InChIKey is RTZZWBBJDUFLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4/c1-3-14-5(11)4(2)6(12,13)7(8,9)10/h4,12-13H,3H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate?
ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate has a molecular weight of 216.15 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate is sourced from PubChem (CID 18987703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).