2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid

C7H12F2N2O3 — CID 88691953

IUPAC2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid
SMILESNCCCC(=O)C(N)(C(=O)O)C(F)F
InChIInChI=1S/C7H12F2N2O3/c8-5(9)7(11,6(13)14)4(12)2-1-3-10/h5H,1-3,10-11H2,(H,13,14)
InChIKeyYNWYBNMHLCVRSG-UHFFFAOYSA-N
MW210.18 g/mol
LogP-0.66
Rot. Bonds6

About 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid

2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid (PubChem CID 88691953) has the molecular formula C7H12F2N2O3 and a molecular weight of 210.18 g/mol. Its IUPAC name is 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid.

Molecular Properties

Compound Name2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid
PubChem CID88691953
Molecular FormulaC7H12F2N2O3
Molecular Weight210.18 g/mol
Exact Mass210.08
IUPAC Name2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid
SMILESNCCCC(=O)C(N)(C(=O)O)C(F)F
InChIInChI=1S/C7H12F2N2O3/c8-5(9)7(11,6(13)14)4(12)2-1-3-10/h5H,1-3,10-11H2,(H,13,14)
InChIKeyYNWYBNMHLCVRSG-UHFFFAOYSA-N
XLogP-0.66
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid?
The IUPAC name of 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid (CID 88691953) is 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid.
What is the SMILES notation for 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid?
The canonical SMILES for 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid is NCCCC(=O)C(N)(C(=O)O)C(F)F.
What is the InChIKey of 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid?
The InChIKey is YNWYBNMHLCVRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O3/c8-5(9)7(11,6(13)14)4(12)2-1-3-10/h5H,1-3,10-11H2,(H,13,14).
What are the key properties of 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid?
2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid has a molecular weight of 210.18 g/mol, XLogP of -0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid is sourced from PubChem (CID 88691953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).