2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid

C16H13F2NO3 — CID 24860895

IUPAC2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(C(=O)c2c(F)cccc2F)cc1)C(=O)O
InChIInChI=1S/C16H13F2NO3/c17-11-2-1-3-12(18)14(11)15(20)10-6-4-9(5-7-10)8-13(19)16(21)22/h1-7,13H,8,19H2,(H,21,22)
InChIKeyRDBNBOPOMBWOBG-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.15
Rot. Bonds5

About 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid

2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid (PubChem CID 24860895) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid
PubChem CID24860895
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(C(=O)c2c(F)cccc2F)cc1)C(=O)O
InChIInChI=1S/C16H13F2NO3/c17-11-2-1-3-12(18)14(11)15(20)10-6-4-9(5-7-10)8-13(19)16(21)22/h1-7,13H,8,19H2,(H,21,22)
InChIKeyRDBNBOPOMBWOBG-UHFFFAOYSA-N
XLogP2.15
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid (CID 24860895) is 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid is NC(Cc1ccc(C(=O)c2c(F)cccc2F)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid?
The InChIKey is RDBNBOPOMBWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-11-2-1-3-12(18)14(11)15(20)10-6-4-9(5-7-10)8-13(19)16(21)22/h1-7,13H,8,19H2,(H,21,22).
What are the key properties of 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid?
2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid has a molecular weight of 305.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 24860895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).