4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid

C12H15ClFNO4 — CID 117471133

IUPAC4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
SMILESCOc1c(C(N)CCC(=O)O)cc(Cl)c(F)c1OC
InChIInChI=1S/C12H15ClFNO4/c1-18-11-6(8(15)3-4-9(16)17)5-7(13)10(14)12(11)19-2/h5,8H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyJQYGTTJSEQNNTJ-UHFFFAOYSA-N
MW291.71 g/mol
LogP2.36
Rot. Bonds6

About 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid

4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid (PubChem CID 117471133) has the molecular formula C12H15ClFNO4 and a molecular weight of 291.71 g/mol. Its IUPAC name is 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
PubChem CID117471133
Molecular FormulaC12H15ClFNO4
Molecular Weight291.71 g/mol
Exact Mass291.07
IUPAC Name4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
SMILESCOc1c(C(N)CCC(=O)O)cc(Cl)c(F)c1OC
InChIInChI=1S/C12H15ClFNO4/c1-18-11-6(8(15)3-4-9(16)17)5-7(13)10(14)12(11)19-2/h5,8H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyJQYGTTJSEQNNTJ-UHFFFAOYSA-N
XLogP2.36
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117496402
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid (CID 117471133) is 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid is COc1c(C(N)CCC(=O)O)cc(Cl)c(F)c1OC.
What is the InChIKey of 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid?
The InChIKey is JQYGTTJSEQNNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4/c1-18-11-6(8(15)3-4-9(16)17)5-7(13)10(14)12(11)19-2/h5,8H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid?
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid has a molecular weight of 291.71 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 117471133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).