2-(difluoroamino)-2-fluoro-3-methylpentanoic acid

C6H10F3NO2 — CID 87110660

IUPAC2-(difluoroamino)-2-fluoro-3-methylpentanoic acid
SMILESCCC(C)C(F)(C(=O)O)N(F)F
InChIInChI=1S/C6H10F3NO2/c1-3-4(2)6(7,5(11)12)10(8)9/h4H,3H2,1-2H3,(H,11,12)
InChIKeyAPWUQUNXGAGPRG-UHFFFAOYSA-N
MW185.14 g/mol
LogP1.85
Rot. Bonds4

About 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid

2-(difluoroamino)-2-fluoro-3-methylpentanoic acid (PubChem CID 87110660) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(difluoroamino)-2-fluoro-3-methylpentanoic acid
PubChem CID87110660
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Name2-(difluoroamino)-2-fluoro-3-methylpentanoic acid
SMILESCCC(C)C(F)(C(=O)O)N(F)F
InChIInChI=1S/C6H10F3NO2/c1-3-4(2)6(7,5(11)12)10(8)9/h4H,3H2,1-2H3,(H,11,12)
InChIKeyAPWUQUNXGAGPRG-UHFFFAOYSA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid?
The IUPAC name of 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid (CID 87110660) is 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid.
What is the SMILES notation for 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid?
The canonical SMILES for 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid is CCC(C)C(F)(C(=O)O)N(F)F.
What is the InChIKey of 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid?
The InChIKey is APWUQUNXGAGPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-3-4(2)6(7,5(11)12)10(8)9/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid?
2-(difluoroamino)-2-fluoro-3-methylpentanoic acid has a molecular weight of 185.14 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoroamino)-2-fluoro-3-methylpentanoic acid is sourced from PubChem (CID 87110660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).