5-amino-2-(difluoromethyl)pent-2-enoic acid

C6H9F2NO2 — CID 91287657

IUPAC5-amino-2-(difluoromethyl)pent-2-enoic acid
SMILESNCCC=C(C(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO2/c7-5(8)4(6(10)11)2-1-3-9/h2,5H,1,3,9H2,(H,10,11)
InChIKeyIUFVZJAEDAAOPU-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.61
Rot. Bonds4

About 5-amino-2-(difluoromethyl)pent-2-enoic acid

5-amino-2-(difluoromethyl)pent-2-enoic acid (PubChem CID 91287657) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 5-amino-2-(difluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name5-amino-2-(difluoromethyl)pent-2-enoic acid
PubChem CID91287657
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name5-amino-2-(difluoromethyl)pent-2-enoic acid
SMILESNCCC=C(C(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO2/c7-5(8)4(6(10)11)2-1-3-9/h2,5H,1,3,9H2,(H,10,11)
InChIKeyIUFVZJAEDAAOPU-UHFFFAOYSA-N
XLogP0.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(difluoromethyl)pent-2-enoic acid?
The IUPAC name of 5-amino-2-(difluoromethyl)pent-2-enoic acid (CID 91287657) is 5-amino-2-(difluoromethyl)pent-2-enoic acid.
What is the SMILES notation for 5-amino-2-(difluoromethyl)pent-2-enoic acid?
The canonical SMILES for 5-amino-2-(difluoromethyl)pent-2-enoic acid is NCCC=C(C(=O)O)C(F)F.
What is the InChIKey of 5-amino-2-(difluoromethyl)pent-2-enoic acid?
The InChIKey is IUFVZJAEDAAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c7-5(8)4(6(10)11)2-1-3-9/h2,5H,1,3,9H2,(H,10,11).
What are the key properties of 5-amino-2-(difluoromethyl)pent-2-enoic acid?
5-amino-2-(difluoromethyl)pent-2-enoic acid has a molecular weight of 165.14 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(difluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 91287657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).