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

C11H11F3O5 — CID 171878263

IUPAC3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O5/c12-11(13,14)19-7-3-1-2-6(4-7)10(18)8(15)5-9(16)17/h1-4,8,10,15,18H,5H2,(H,16,17)
InChIKeyUCEPXXSMTDQTQR-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.45
Rot. Bonds5

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

3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 171878263) has the molecular formula C11H11F3O5 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID171878263
Molecular FormulaC11H11F3O5
Molecular Weight280.20 g/mol
Exact Mass280.06
IUPAC Name3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O5/c12-11(13,14)19-7-3-1-2-6(4-7)10(18)8(15)5-9(16)17/h1-4,8,10,15,18H,5H2,(H,16,17)
InChIKeyUCEPXXSMTDQTQR-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-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822522
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107105235
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid (CID 171878263) is 3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid is O=C(O)CC(O)C(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is UCEPXXSMTDQTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5/c12-11(13,14)19-7-3-1-2-6(4-7)10(18)8(15)5-9(16)17/h1-4,8,10,15,18H,5H2,(H,16,17).
What are the key properties of 3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid?
3,4-dihydroxy-4-[3-(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-[3-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 171878263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).