3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid

C11H11F3O5 — CID 171878259

IUPAC3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H11F3O5/c12-11(13,14)19-8-4-2-1-3-6(8)10(18)7(15)5-9(16)17/h1-4,7,10,15,18H,5H2,(H,16,17)
InChIKeyBESOROCXVWDXPA-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.45
Rot. Bonds5

About 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid

3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 171878259) has the molecular formula C11H11F3O5 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID171878259
Molecular FormulaC11H11F3O5
Molecular Weight280.20 g/mol
Exact Mass280.06
IUPAC Name3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H11F3O5/c12-11(13,14)19-8-4-2-1-3-6(8)10(18)7(15)5-9(16)17/h1-4,7,10,15,18H,5H2,(H,16,17)
InChIKeyBESOROCXVWDXPA-UHFFFAOYSA-N
XLogP1.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 63651895
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 79413515
3-(ethylamino)-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 65236587
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
phenyl-[2-(trifluoromethoxy)phenyl]methanol
CID 62789776
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
4-(2-ethenylphenyl)-3,4-dihydroxybutanoic acid
CID 171877228
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide
CID 171900337
(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid (CID 171878259) is 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid is O=C(O)CC(O)C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is BESOROCXVWDXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5/c12-11(13,14)19-8-4-2-1-3-6(8)10(18)7(15)5-9(16)17/h1-4,7,10,15,18H,5H2,(H,16,17).
What are the key properties of 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid has a molecular weight of 280.20 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 171878259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).