4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid

C12H15F2NO2 — CID 117359447

IUPAC4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
SMILESCCc1ccc(F)c(C(N)CCC(=O)O)c1F
InChIInChI=1S/C12H15F2NO2/c1-2-7-3-4-8(13)11(12(7)14)9(15)5-6-10(16)17/h3-4,9H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyXIAICGRMWBRCGZ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.39
Rot. Bonds5

About 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid

4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid (PubChem CID 117359447) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
PubChem CID117359447
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
SMILESCCc1ccc(F)c(C(N)CCC(=O)O)c1F
InChIInChI=1S/C12H15F2NO2/c1-2-7-3-4-8(13)11(12(7)14)9(15)5-6-10(16)17/h3-4,9H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyXIAICGRMWBRCGZ-UHFFFAOYSA-N
XLogP2.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
CID 117473204
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 117350314
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117406577
4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
CID 117401243
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid (CID 117359447) is 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid is CCc1ccc(F)c(C(N)CCC(=O)O)c1F.
What is the InChIKey of 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid?
The InChIKey is XIAICGRMWBRCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-2-7-3-4-8(13)11(12(7)14)9(15)5-6-10(16)17/h3-4,9H,2,5-6,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid?
4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid is sourced from PubChem (CID 117359447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).