2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid

C12H15F2NO3 — CID 90345475

IUPAC2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid
SMILESNC(Cc1cc(OCCF)ccc1CF)C(=O)O
InChIInChI=1S/C12H15F2NO3/c13-3-4-18-10-2-1-8(7-14)9(5-10)6-11(15)12(16)17/h1-2,5,11H,3-4,6-7,15H2,(H,16,17)
InChIKeyIBYRHVOHHJGQKG-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.46
Rot. Bonds7

About 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid

2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid (PubChem CID 90345475) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid
PubChem CID90345475
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid
SMILESNC(Cc1cc(OCCF)ccc1CF)C(=O)O
InChIInChI=1S/C12H15F2NO3/c13-3-4-18-10-2-1-8(7-14)9(5-10)6-11(15)12(16)17/h1-2,5,11H,3-4,6-7,15H2,(H,16,17)
InChIKeyIBYRHVOHHJGQKG-UHFFFAOYSA-N
XLogP1.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[2-(azetidin-1-yl)-5-(2-fluoroethoxy)phenyl]propanoic acid
CID 90345466
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
CID 91265595
2-amino-3-[3-(2-fluoroethoxy)phenyl]propanoic acid
CID 144937795
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
CID 97109406
2-amino-3-[5-(2-fluoroethoxy)-2-iodophenyl]-2-methylpropanoic acid
CID 90345479
(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid
CID 165357050
2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid
CID 90266326

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid (CID 90345475) is 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid is NC(Cc1cc(OCCF)ccc1CF)C(=O)O.
What is the InChIKey of 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid?
The InChIKey is IBYRHVOHHJGQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c13-3-4-18-10-2-1-8(7-14)9(5-10)6-11(15)12(16)17/h1-2,5,11H,3-4,6-7,15H2,(H,16,17).
What are the key properties of 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid?
2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 90345475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).