4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid

C13H17F2NO3 — CID 117435434

IUPAC4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
SMILESCOc1c(F)cc(C(C)F)cc1C(N)CCC(=O)O
InChIInChI=1S/C13H17F2NO3/c1-7(14)8-5-9(11(16)3-4-12(17)18)13(19-2)10(15)6-8/h5-7,11H,3-4,16H2,1-2H3,(H,17,18)
InChIKeyCCIZRIREZMWCLS-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.73
Rot. Bonds6

About 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid

4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid (PubChem CID 117435434) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
PubChem CID117435434
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
SMILESCOc1c(F)cc(C(C)F)cc1C(N)CCC(=O)O
InChIInChI=1S/C13H17F2NO3/c1-7(14)8-5-9(11(16)3-4-12(17)18)13(19-2)10(15)6-8/h5-7,11H,3-4,16H2,1-2H3,(H,17,18)
InChIKeyCCIZRIREZMWCLS-UHFFFAOYSA-N
XLogP2.73
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117362075
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117459284
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanamine
CID 84680949
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanol
CID 84681646
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid (CID 117435434) is 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid is COc1c(F)cc(C(C)F)cc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid?
The InChIKey is CCIZRIREZMWCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-7(14)8-5-9(11(16)3-4-12(17)18)13(19-2)10(15)6-8/h5-7,11H,3-4,16H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid?
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid is sourced from PubChem (CID 117435434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).