2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid

C12H13F2NO3 — CID 156828653

IUPAC2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO3/c1-3-12(2,11(17)18)10(16)15-9-5-7(13)4-8(14)6-9/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVOEUTMXFXFRBLS-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.40
Rot. Bonds4

About 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid

2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid (PubChem CID 156828653) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid
PubChem CID156828653
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO3/c1-3-12(2,11(17)18)10(16)15-9-5-7(13)4-8(14)6-9/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVOEUTMXFXFRBLS-UHFFFAOYSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid (CID 156828653) is 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid is CCC(C)(C(=O)O)C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid?
The InChIKey is VOEUTMXFXFRBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-3-12(2,11(17)18)10(16)15-9-5-7(13)4-8(14)6-9/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid?
2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid has a molecular weight of 257.24 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)carbamoyl]-2-methylbutanoic acid is sourced from PubChem (CID 156828653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).