(E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid

C8H15FN2O2 — CID 88698652

IUPAC(E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid
SMILESC/C(=C\CN)CC(N)(CF)C(=O)O
InChIInChI=1S/C8H15FN2O2/c1-6(2-3-10)4-8(11,5-9)7(12)13/h2H,3-5,10-11H2,1H3,(H,12,13)/b6-2+
InChIKeyWWTGHDVZRHZRKK-QHHAFSJGSA-N
MW190.22 g/mol
LogP0.03
Rot. Bonds5

About (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid

(E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid (PubChem CID 88698652) has the molecular formula C8H15FN2O2 and a molecular weight of 190.22 g/mol. Its IUPAC name is (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid
PubChem CID88698652
Molecular FormulaC8H15FN2O2
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name(E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid
SMILESC/C(=C\CN)CC(N)(CF)C(=O)O
InChIInChI=1S/C8H15FN2O2/c1-6(2-3-10)4-8(11,5-9)7(12)13/h2H,3-5,10-11H2,1H3,(H,12,13)/b6-2+
InChIKeyWWTGHDVZRHZRKK-QHHAFSJGSA-N
XLogP0.03
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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 (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid (CID 88698652) is (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid is C/C(=C\CN)CC(N)(CF)C(=O)O.
What is the InChIKey of (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid?
The InChIKey is WWTGHDVZRHZRKK-QHHAFSJGSA-N. The full InChI is InChI=1S/C8H15FN2O2/c1-6(2-3-10)4-8(11,5-9)7(12)13/h2H,3-5,10-11H2,1H3,(H,12,13)/b6-2+.
What are the key properties of (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid?
(E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid has a molecular weight of 190.22 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6-diamino-2-(fluoromethyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 88698652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).