4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid

C12H16FNO4 — CID 117395965

IUPAC4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(OC)cc1F
InChIInChI=1S/C12H16FNO4/c1-17-10-6-8(13)11(18-2)5-7(10)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyXSXWCKWXHQCFCP-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.71
Rot. Bonds6

About 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid

4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid (PubChem CID 117395965) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
PubChem CID117395965
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(OC)cc1F
InChIInChI=1S/C12H16FNO4/c1-17-10-6-8(13)11(18-2)5-7(10)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyXSXWCKWXHQCFCP-UHFFFAOYSA-N
XLogP1.71
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
CID 103394885
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117406577
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid (CID 117395965) is 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid is COc1cc(C(N)CCC(=O)O)c(OC)cc1F.
What is the InChIKey of 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid?
The InChIKey is XSXWCKWXHQCFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-17-10-6-8(13)11(18-2)5-7(10)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid?
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid has a molecular weight of 257.26 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 117395965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).