4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid

C12H15F2NO3 — CID 117401243

IUPAC4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
SMILESCCOc1ccc(C(N)CCC(=O)O)c(F)c1F
InChIInChI=1S/C12H15F2NO3/c1-2-18-9-5-3-7(11(13)12(9)14)8(15)4-6-10(16)17/h3,5,8H,2,4,6,15H2,1H3,(H,16,17)
InChIKeyFKHZDLPHZVHIJX-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.23
Rot. Bonds6

About 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid

4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid (PubChem CID 117401243) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
PubChem CID117401243
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
SMILESCCOc1ccc(C(N)CCC(=O)O)c(F)c1F
InChIInChI=1S/C12H15F2NO3/c1-2-18-9-5-3-7(11(13)12(9)14)8(15)4-6-10(16)17/h3,5,8H,2,4,6,15H2,1H3,(H,16,17)
InChIKeyFKHZDLPHZVHIJX-UHFFFAOYSA-N
XLogP2.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117350552
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
CID 117471402
(5S)-5-amino-5-(2,4-diethoxyphenyl)pentanoic acid
CID 165348822
5-amino-5-(2-ethoxyphenyl)pentanoic acid
CID 82367142
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
CID 112519868
4-amino-4-(2-ethoxy-5-methylphenyl)butanamide
CID 62301820
(5R)-5-amino-5-(3,4-diethoxyphenyl)pentanoic acid
CID 28931104
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid (CID 117401243) is 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid is CCOc1ccc(C(N)CCC(=O)O)c(F)c1F.
What is the InChIKey of 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid?
The InChIKey is FKHZDLPHZVHIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-2-18-9-5-3-7(11(13)12(9)14)8(15)4-6-10(16)17/h3,5,8H,2,4,6,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid?
4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid is sourced from PubChem (CID 117401243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).