2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid

C8H15FN2O2 — CID 88692549

IUPAC2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid
SMILESC=C(CCCN)C(N)(CF)C(=O)O
InChIInChI=1S/C8H15FN2O2/c1-6(3-2-4-10)8(11,5-9)7(12)13/h1-5,10-11H2,(H,12,13)
InChIKeyOOTVHZUJKPGEBK-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.03
Rot. Bonds6

About 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid

2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid (PubChem CID 88692549) has the molecular formula C8H15FN2O2 and a molecular weight of 190.22 g/mol. Its IUPAC name is 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid.

Molecular Properties

Compound Name2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid
PubChem CID88692549
Molecular FormulaC8H15FN2O2
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid
SMILESC=C(CCCN)C(N)(CF)C(=O)O
InChIInChI=1S/C8H15FN2O2/c1-6(3-2-4-10)8(11,5-9)7(12)13/h1-5,10-11H2,(H,12,13)
InChIKeyOOTVHZUJKPGEBK-UHFFFAOYSA-N
XLogP0.03
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid?
The IUPAC name of 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid (CID 88692549) is 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid.
What is the SMILES notation for 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid?
The canonical SMILES for 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid is C=C(CCCN)C(N)(CF)C(=O)O.
What is the InChIKey of 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid?
The InChIKey is OOTVHZUJKPGEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN2O2/c1-6(3-2-4-10)8(11,5-9)7(12)13/h1-5,10-11H2,(H,12,13).
What are the key properties of 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid?
2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid has a molecular weight of 190.22 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2-(fluoromethyl)-3-methylidenehexanoic acid is sourced from PubChem (CID 88692549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).