4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid

C6H7F3O5 — CID 5078816

IUPAC4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid
SMILESCOC(=O)C(O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3O5/c1-14-4(12)5(13,2-3(10)11)6(7,8)9/h13H,2H2,1H3,(H,10,11)
InChIKeyZOKIEGSEIPXHBU-UHFFFAOYSA-N
MW216.11 g/mol
LogP-0.07
Rot. Bonds3

About 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid

4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid (PubChem CID 5078816) has the molecular formula C6H7F3O5 and a molecular weight of 216.11 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid
PubChem CID5078816
Molecular FormulaC6H7F3O5
Molecular Weight216.11 g/mol
Exact Mass216.02
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid
SMILESCOC(=O)C(O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3O5/c1-14-4(12)5(13,2-3(10)11)6(7,8)9/h13H,2H2,1H3,(H,10,11)
InChIKeyZOKIEGSEIPXHBU-UHFFFAOYSA-N
XLogP-0.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid (CID 5078816) is 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid is COC(=O)C(O)(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid?
The InChIKey is ZOKIEGSEIPXHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O5/c1-14-4(12)5(13,2-3(10)11)6(7,8)9/h13H,2H2,1H3,(H,10,11).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid?
4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid has a molecular weight of 216.11 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoic acid is sourced from PubChem (CID 5078816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).