4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid

C11H13F2NO3 — CID 117364223

IUPAC4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
SMILESCOc1c(F)ccc(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H13F2NO3/c1-17-11-7(12)3-2-6(10(11)13)8(14)4-5-9(15)16/h2-3,8H,4-5,14H2,1H3,(H,15,16)
InChIKeyGRTDYBTUWCYTJI-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.84
Rot. Bonds5

About 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid

4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid (PubChem CID 117364223) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
PubChem CID117364223
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
SMILESCOc1c(F)ccc(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H13F2NO3/c1-17-11-7(12)3-2-6(10(11)13)8(14)4-5-9(15)16/h2-3,8H,4-5,14H2,1H3,(H,15,16)
InChIKeyGRTDYBTUWCYTJI-UHFFFAOYSA-N
XLogP1.84
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
CID 117401243
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104
4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
CID 117471402
4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
CID 117359447
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605
4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid (CID 117364223) is 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid is COc1c(F)ccc(C(N)CCC(=O)O)c1F.
What is the InChIKey of 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid?
The InChIKey is GRTDYBTUWCYTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-17-11-7(12)3-2-6(10(11)13)8(14)4-5-9(15)16/h2-3,8H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid?
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid has a molecular weight of 245.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117364223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).