5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid

C13H17FO3 — CID 65255314

IUPAC5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FO3/c1-13(2,12(15)16)7-4-8-17-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16)
InChIKeySFEWNXYPQIVKMO-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.10
Rot. Bonds6

About 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid

5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid (PubChem CID 65255314) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
PubChem CID65255314
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FO3/c1-13(2,12(15)16)7-4-8-17-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16)
InChIKeySFEWNXYPQIVKMO-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanoic acid
CID 65260124
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
1-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 59667496
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
1-fluoro-3-(4,4,5,5,5-pentafluoropentoxy)benzene
CID 141301748
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
3-(3-fluorophenoxy)-2,2-dimethylpropanamide
CID 82078068
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid (CID 65255314) is 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid is CC(C)(CCCOc1cccc(F)c1)C(=O)O.
What is the InChIKey of 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is SFEWNXYPQIVKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-13(2,12(15)16)7-4-8-17-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid?
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 240.27 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65255314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).