3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid

C13H15F2NO3 — CID 67116637

IUPAC3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid
SMILESCC(C)(C)C(=O)C(N)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)11(17)10(16)6-4-5-7(14)8(9(6)15)12(18)19/h4-5,10H,16H2,1-3H3,(H,18,19)
InChIKeyFKRKXRACYOBJPI-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.28
Rot. Bonds3

About 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid

3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid (PubChem CID 67116637) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid
PubChem CID67116637
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid
SMILESCC(C)(C)C(=O)C(N)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)11(17)10(16)6-4-5-7(14)8(9(6)15)12(18)19/h4-5,10H,16H2,1-3H3,(H,18,19)
InChIKeyFKRKXRACYOBJPI-UHFFFAOYSA-N
XLogP2.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
CID 43323690
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
3-(dimethylamino)-2,6-difluorobenzoic acid
CID 130586913
2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid
CID 172569464
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
CID 54939186
3-amino-6-fluorophthalic acid
CID 142417413
3-amino-6-fluoro-2-iodobenzoic acid
CID 131563982
methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
CID 172569427

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid?
The IUPAC name of 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid (CID 67116637) is 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid is CC(C)(C)C(=O)C(N)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid?
The InChIKey is FKRKXRACYOBJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-13(2,3)11(17)10(16)6-4-5-7(14)8(9(6)15)12(18)19/h4-5,10H,16H2,1-3H3,(H,18,19).
What are the key properties of 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid?
3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 67116637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).