4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid

C13H17F2NO4 — CID 117467139

IUPAC4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
SMILESCOc1cc(C(F)F)c(C(N)CCC(=O)O)cc1OC
InChIInChI=1S/C13H17F2NO4/c1-19-10-5-7(9(16)3-4-12(17)18)8(13(14)15)6-11(10)20-2/h5-6,9,13H,3-4,16H2,1-2H3,(H,17,18)
InChIKeyAAUKVLNWXYBEKM-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.51
Rot. Bonds7

About 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid

4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid (PubChem CID 117467139) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
PubChem CID117467139
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
SMILESCOc1cc(C(F)F)c(C(N)CCC(=O)O)cc1OC
InChIInChI=1S/C13H17F2NO4/c1-19-10-5-7(9(16)3-4-12(17)18)8(13(14)15)6-11(10)20-2/h5-6,9,13H,3-4,16H2,1-2H3,(H,17,18)
InChIKeyAAUKVLNWXYBEKM-UHFFFAOYSA-N
XLogP2.51
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
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-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid (CID 117467139) is 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid is COc1cc(C(F)F)c(C(N)CCC(=O)O)cc1OC.
What is the InChIKey of 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid?
The InChIKey is AAUKVLNWXYBEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-19-10-5-7(9(16)3-4-12(17)18)8(13(14)15)6-11(10)20-2/h5-6,9,13H,3-4,16H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid?
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid has a molecular weight of 289.28 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid is sourced from PubChem (CID 117467139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).