(E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid

C8H14F2N2O2 — CID 88706843

IUPAC(E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid
SMILESC/C(=C\CC(N)(C(=O)O)C(F)F)CN
InChIInChI=1S/C8H14F2N2O2/c1-5(4-11)2-3-8(12,6(9)10)7(13)14/h2,6H,3-4,11-12H2,1H3,(H,13,14)/b5-2+
InChIKeyKFJCWFHNNVWUFK-GORDUTHDSA-N
MW208.21 g/mol
LogP0.33
Rot. Bonds5

About (E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid

(E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid (PubChem CID 88706843) has the molecular formula C8H14F2N2O2 and a molecular weight of 208.21 g/mol. Its IUPAC name is (E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid
PubChem CID88706843
Molecular FormulaC8H14F2N2O2
Molecular Weight208.21 g/mol
Exact Mass208.10
IUPAC Name(E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid
SMILESC/C(=C\CC(N)(C(=O)O)C(F)F)CN
InChIInChI=1S/C8H14F2N2O2/c1-5(4-11)2-3-8(12,6(9)10)7(13)14/h2,6H,3-4,11-12H2,1H3,(H,13,14)/b5-2+
InChIKeyKFJCWFHNNVWUFK-GORDUTHDSA-N
XLogP0.33
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.33
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-(difluoromethyl)-5-methylhex-4-enoic acid?
The IUPAC name of (E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid (CID 88706843) is (E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid.
What is the SMILES notation for (E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid?
The canonical SMILES for (E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid is C/C(=C\CC(N)(C(=O)O)C(F)F)CN.
What is the InChIKey of (E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid?
The InChIKey is KFJCWFHNNVWUFK-GORDUTHDSA-N. The full InChI is InChI=1S/C8H14F2N2O2/c1-5(4-11)2-3-8(12,6(9)10)7(13)14/h2,6H,3-4,11-12H2,1H3,(H,13,14)/b5-2+.
What are the key properties of (E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid?
(E)-2,6-diamino-2-(difluoromethyl)-5-methylhex-4-enoic acid has a molecular weight of 208.21 g/mol, XLogP of 0.33, 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-(difluoromethyl)-5-methylhex-4-enoic acid is sourced from PubChem (CID 88706843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).