6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid

C14H18F2O3 — CID 106714320

IUPAC6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H18F2O3/c1-14(2,13(17)18)7-3-4-8-19-10-5-6-11(15)12(16)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyZZDOJNIVFWVCOH-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.62
Rot. Bonds7

About 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid

6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid (PubChem CID 106714320) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
PubChem CID106714320
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H18F2O3/c1-14(2,13(17)18)7-3-4-8-19-10-5-6-11(15)12(16)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyZZDOJNIVFWVCOH-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.62
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

6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
CID 65248321
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol
CID 64814224
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid (CID 106714320) is 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid?
The InChIKey is ZZDOJNIVFWVCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-14(2,13(17)18)7-3-4-8-19-10-5-6-11(15)12(16)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid?
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid has a molecular weight of 272.29 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).