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

C13H16F2O3 — CID 65259869

IUPAC5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C13H16F2O3/c1-13(2,12(16)17)4-3-5-18-11-7-9(14)6-10(15)8-11/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyDKRKTJDXJUNNQT-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.23
Rot. Bonds6

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

5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid (PubChem CID 65259869) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
PubChem CID65259869
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C13H16F2O3/c1-13(2,12(16)17)4-3-5-18-11-7-9(14)6-10(15)8-11/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyDKRKTJDXJUNNQT-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.23
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-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
2-amino-3-(3,5-difluorophenoxy)-2-methylpropanoic acid
CID 62785817
2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid
CID 62785439
4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
CID 65248321
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid (CID 65259869) is 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid is CC(C)(CCCOc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is DKRKTJDXJUNNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-13(2,12(16)17)4-3-5-18-11-7-9(14)6-10(15)8-11/h6-8H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid?
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65259869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).