3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid

C13H17FO3 — CID 112508529

IUPAC3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
SMILESCC(C)C(COc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C13H17FO3/c1-9(2)10(7-13(15)16)8-17-12-5-3-11(14)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyWMDYIOBQHOBRLH-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.95
Rot. Bonds6

About 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid

3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid (PubChem CID 112508529) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
PubChem CID112508529
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
SMILESCC(C)C(COc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C13H17FO3/c1-9(2)10(7-13(15)16)8-17-12-5-3-11(14)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyWMDYIOBQHOBRLH-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
CID 112509119
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
2-fluoro-3-(4-fluorophenoxy)propanoic acid
CID 105454089
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
CID 53240991
(2R)-1-(4-fluorophenoxy)-3-methylbutan-2-amine
CID 96818001
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 776432
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]propanoic acid
CID 92918438
2-(4-fluorophenoxy)propanoic acid
CID 3872140
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid (CID 112508529) is 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid is CC(C)C(COc1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid?
The InChIKey is WMDYIOBQHOBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-9(2)10(7-13(15)16)8-17-12-5-3-11(14)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid?
3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid has a molecular weight of 240.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 112508529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).