4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid

C11H13F2NO2 — CID 114935323

IUPAC4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
SMILESNCCC(Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C11H13F2NO2/c12-9-2-1-3-10(13)8(9)6-7(4-5-14)11(15)16/h1-3,7H,4-6,14H2,(H,15,16)
InChIKeyUDANGDYTITZBKR-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.56
Rot. Bonds5

About 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid

4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid (PubChem CID 114935323) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
PubChem CID114935323
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
SMILESNCCC(Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C11H13F2NO2/c12-9-2-1-3-10(13)8(9)6-7(4-5-14)11(15)16/h1-3,7H,4-6,14H2,(H,15,16)
InChIKeyUDANGDYTITZBKR-UHFFFAOYSA-N
XLogP1.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793
4-amino-2-benzylbutanoic acid
CID 16679765
4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid
CID 103052246
5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid
CID 106272427
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
CID 104680871
4-amino-2-[(4-iodophenyl)methyl]butanoic acid
CID 104680959
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
4-amino-2-(fluoromethyl)butanoic acid
CID 83815073
2-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 61495740

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid (CID 114935323) is 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid is NCCC(Cc1c(F)cccc1F)C(=O)O.
What is the InChIKey of 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid?
The InChIKey is UDANGDYTITZBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c12-9-2-1-3-10(13)8(9)6-7(4-5-14)11(15)16/h1-3,7H,4-6,14H2,(H,15,16).
What are the key properties of 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid?
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid has a molecular weight of 229.23 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid is sourced from PubChem (CID 114935323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).