4-(2-aminoacetyl)-2,6-difluorobenzoic acid

C9H7F2NO3 — CID 117306137

IUPAC4-(2-aminoacetyl)-2,6-difluorobenzoic acid
SMILESNCC(=O)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C9H7F2NO3/c10-5-1-4(7(13)3-12)2-6(11)8(5)9(14)15/h1-2H,3,12H2,(H,14,15)
InChIKeyDCKPTZLZVOEYJW-UHFFFAOYSA-N
MW215.15 g/mol
LogP0.80
Rot. Bonds3

About 4-(2-aminoacetyl)-2,6-difluorobenzoic acid

4-(2-aminoacetyl)-2,6-difluorobenzoic acid (PubChem CID 117306137) has the molecular formula C9H7F2NO3 and a molecular weight of 215.15 g/mol. Its IUPAC name is 4-(2-aminoacetyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-aminoacetyl)-2,6-difluorobenzoic acid
PubChem CID117306137
Molecular FormulaC9H7F2NO3
Molecular Weight215.15 g/mol
Exact Mass215.04
IUPAC Name4-(2-aminoacetyl)-2,6-difluorobenzoic acid
SMILESNCC(=O)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C9H7F2NO3/c10-5-1-4(7(13)3-12)2-6(11)8(5)9(14)15/h1-2H,3,12H2,(H,14,15)
InChIKeyDCKPTZLZVOEYJW-UHFFFAOYSA-N
XLogP0.80
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
CID 129386894
2-amino-1-[3,5-difluoro-4-(methoxymethyl)phenyl]ethanone
CID 117306250
2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride
CID 122235372
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid
CID 117308789
4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
CID 117390771
4-borono-2,6-difluorobenzoic acid
CID 57497263
4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
CID 117426291
2-amino-1-(3-bromo-5-chloro-4-fluorophenyl)ethanone
CID 117420397
2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethanone
CID 84773566
2-amino-1-(2,6-dimethoxy-4-pyridinyl)ethanone
CID 84666732

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoacetyl)-2,6-difluorobenzoic acid?
The IUPAC name of 4-(2-aminoacetyl)-2,6-difluorobenzoic acid (CID 117306137) is 4-(2-aminoacetyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-(2-aminoacetyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 4-(2-aminoacetyl)-2,6-difluorobenzoic acid is NCC(=O)c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 4-(2-aminoacetyl)-2,6-difluorobenzoic acid?
The InChIKey is DCKPTZLZVOEYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c10-5-1-4(7(13)3-12)2-6(11)8(5)9(14)15/h1-2H,3,12H2,(H,14,15).
What are the key properties of 4-(2-aminoacetyl)-2,6-difluorobenzoic acid?
4-(2-aminoacetyl)-2,6-difluorobenzoic acid has a molecular weight of 215.15 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoacetyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 117306137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).