2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid

C11H11F2NO4 — CID 117050102

IUPAC2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)c1c(N)ccc(F)c1F
InChIInChI=1S/C11H11F2NO4/c1-11(10(17)18,4-7(15)16)8-6(14)3-2-5(12)9(8)13/h2-3H,4,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyOUFMILXEGCCELI-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.36
Rot. Bonds4

About 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid

2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid (PubChem CID 117050102) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid
PubChem CID117050102
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)c1c(N)ccc(F)c1F
InChIInChI=1S/C11H11F2NO4/c1-11(10(17)18,4-7(15)16)8-6(14)3-2-5(12)9(8)13/h2-3H,4,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyOUFMILXEGCCELI-UHFFFAOYSA-N
XLogP1.36
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid
CID 162738111
2-(1-amino-2-methylpropan-2-yl)-3,4-difluoroaniline
CID 117047226
6-amino-2,3-difluoro-N,N-dimethylbenzamide
CID 70098378
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
2-(3-amino-2,6-difluorophenyl)acetic acid
CID 18405488
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
2,2-difluoro-2-(2,3,6-trifluorophenyl)acetic acid
CID 150687577
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116581171
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid?
The IUPAC name of 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid (CID 117050102) is 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid.
What is the SMILES notation for 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid?
The canonical SMILES for 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid is CC(CC(=O)O)(C(=O)O)c1c(N)ccc(F)c1F.
What is the InChIKey of 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid?
The InChIKey is OUFMILXEGCCELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-11(10(17)18,4-7(15)16)8-6(14)3-2-5(12)9(8)13/h2-3H,4,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid?
2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid has a molecular weight of 259.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2,3-difluorophenyl)-2-methylbutanedioic acid is sourced from PubChem (CID 117050102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).