4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid

C13H16F2O3 — CID 116838445

IUPAC4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid
SMILESCCOc1ccc(C(F)(F)CCC(=O)O)cc1C
InChIInChI=1S/C13H16F2O3/c1-3-18-11-5-4-10(8-9(11)2)13(14,15)7-6-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyBIBGZYACRRENAN-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.35
Rot. Bonds6

About 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid

4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid (PubChem CID 116838445) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid
PubChem CID116838445
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid
SMILESCCOc1ccc(C(F)(F)CCC(=O)O)cc1C
InChIInChI=1S/C13H16F2O3/c1-3-18-11-5-4-10(8-9(11)2)13(14,15)7-6-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyBIBGZYACRRENAN-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid
CID 28931296
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
3-amino-3-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112514958
3-[2-(4-ethoxy-3-methylphenyl)-2,2-difluoroethyl]pyrrolidine
CID 116840215
N-[2-(4-ethoxy-3-methylphenyl)-2-methylpropyl]acetamide
CID 115191437
2-[2,2-difluoro-2-(4-methoxy-3-methylphenyl)ethoxy]acetic acid
CID 61327040
[2-(4-ethoxy-3-methylphenyl)-2-methylpropyl]urea
CID 115168787
4-(4-ethoxy-3-methylphenyl)pentane-1,4-diol
CID 116861567
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931
3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
CID 61010738
4-(1,1-difluoropropyl)-1-ethoxy-2-fluorobenzene
CID 116841263
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid?
The IUPAC name of 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid (CID 116838445) is 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid?
The canonical SMILES for 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid is CCOc1ccc(C(F)(F)CCC(=O)O)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid?
The InChIKey is BIBGZYACRRENAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-3-18-11-5-4-10(8-9(11)2)13(14,15)7-6-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid?
4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 116838445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).