2,5-diamino-2-(trichloromethyl)pentanoic acid

C6H11Cl3N2O2 — CID 18177491

IUPAC2,5-diamino-2-(trichloromethyl)pentanoic acid
SMILESNCCCC(N)(C(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl3N2O2/c7-6(8,9)5(11,4(12)13)2-1-3-10/h1-3,10-11H2,(H,12,13)
InChIKeyZKOMQEXYUKRZFR-UHFFFAOYSA-N
MW249.52 g/mol
LogP0.88
Rot. Bonds4

About 2,5-diamino-2-(trichloromethyl)pentanoic acid

2,5-diamino-2-(trichloromethyl)pentanoic acid (PubChem CID 18177491) has the molecular formula C6H11Cl3N2O2 and a molecular weight of 249.52 g/mol. Its IUPAC name is 2,5-diamino-2-(trichloromethyl)pentanoic acid.

Molecular Properties

Compound Name2,5-diamino-2-(trichloromethyl)pentanoic acid
PubChem CID18177491
Molecular FormulaC6H11Cl3N2O2
Molecular Weight249.52 g/mol
Exact Mass247.99
IUPAC Name2,5-diamino-2-(trichloromethyl)pentanoic acid
SMILESNCCCC(N)(C(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl3N2O2/c7-6(8,9)5(11,4(12)13)2-1-3-10/h1-3,10-11H2,(H,12,13)
InChIKeyZKOMQEXYUKRZFR-UHFFFAOYSA-N
XLogP0.88
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.52
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-2-(trichloromethyl)pentanoic acid?
The IUPAC name of 2,5-diamino-2-(trichloromethyl)pentanoic acid (CID 18177491) is 2,5-diamino-2-(trichloromethyl)pentanoic acid.
What is the SMILES notation for 2,5-diamino-2-(trichloromethyl)pentanoic acid?
The canonical SMILES for 2,5-diamino-2-(trichloromethyl)pentanoic acid is NCCCC(N)(C(=O)O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,5-diamino-2-(trichloromethyl)pentanoic acid?
The InChIKey is ZKOMQEXYUKRZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl3N2O2/c7-6(8,9)5(11,4(12)13)2-1-3-10/h1-3,10-11H2,(H,12,13).
What are the key properties of 2,5-diamino-2-(trichloromethyl)pentanoic acid?
2,5-diamino-2-(trichloromethyl)pentanoic acid has a molecular weight of 249.52 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-2-(trichloromethyl)pentanoic acid is sourced from PubChem (CID 18177491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).