5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid

C11H12F2O4 — CID 112508599

IUPAC5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CCOc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O4/c12-9-2-1-8(6-10(9)13)17-4-3-7(14)5-11(15)16/h1-2,6-7,14H,3-5H2,(H,15,16)
InChIKeyBNCSGNWFFVBAKZ-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.57
Rot. Bonds6

About 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid

5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid (PubChem CID 112508599) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid
PubChem CID112508599
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CCOc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O4/c12-9-2-1-8(6-10(9)13)17-4-3-7(14)5-11(15)16/h1-2,6-7,14H,3-5H2,(H,15,16)
InChIKeyBNCSGNWFFVBAKZ-UHFFFAOYSA-N
XLogP1.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-4-phenoxybutan-2-ol
CID 82920706
ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63035662
2-(cyclopropylamino)-4-(3,4-difluorophenoxy)butanamide
CID 63035661
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
CID 57244851
2-(3,4-difluorophenoxy)-N-(2-phenoxyethyl)acetamide
CID 35057390
4-(3-fluoro-4-methylphenoxy)-2-(methylamino)butanamide
CID 107170389
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 68819436
2-(3,4-difluorophenoxy)-1-(3,4-difluorophenyl)ethanone
CID 43612522

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid?
The IUPAC name of 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid (CID 112508599) is 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid.
What is the SMILES notation for 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid?
The canonical SMILES for 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid is O=C(O)CC(O)CCOc1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid?
The InChIKey is BNCSGNWFFVBAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c12-9-2-1-8(6-10(9)13)17-4-3-7(14)5-11(15)16/h1-2,6-7,14H,3-5H2,(H,15,16).
What are the key properties of 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid?
5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid has a molecular weight of 246.21 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid is sourced from PubChem (CID 112508599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).