2,5-diamino-2-(difluoromethyl)pentanal

C6H12F2N2O — CID 89066354

IUPAC2,5-diamino-2-(difluoromethyl)pentanal
SMILESNCCCC(N)(C=O)C(F)F
InChIInChI=1S/C6H12F2N2O/c7-5(8)6(10,4-11)2-1-3-9/h4-5H,1-3,9-10H2
InChIKeyZUDFCZWVQWFUNB-UHFFFAOYSA-N
MW166.17 g/mol
LogP-0.11
Rot. Bonds5

About 2,5-diamino-2-(difluoromethyl)pentanal

2,5-diamino-2-(difluoromethyl)pentanal (PubChem CID 89066354) has the molecular formula C6H12F2N2O and a molecular weight of 166.17 g/mol. Its IUPAC name is 2,5-diamino-2-(difluoromethyl)pentanal.

Molecular Properties

Compound Name2,5-diamino-2-(difluoromethyl)pentanal
PubChem CID89066354
Molecular FormulaC6H12F2N2O
Molecular Weight166.17 g/mol
Exact Mass166.09
IUPAC Name2,5-diamino-2-(difluoromethyl)pentanal
SMILESNCCCC(N)(C=O)C(F)F
InChIInChI=1S/C6H12F2N2O/c7-5(8)6(10,4-11)2-1-3-9/h4-5H,1-3,9-10H2
InChIKeyZUDFCZWVQWFUNB-UHFFFAOYSA-N
XLogP-0.11
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-2-(difluoromethyl)pentanal?
The IUPAC name of 2,5-diamino-2-(difluoromethyl)pentanal (CID 89066354) is 2,5-diamino-2-(difluoromethyl)pentanal.
What is the SMILES notation for 2,5-diamino-2-(difluoromethyl)pentanal?
The canonical SMILES for 2,5-diamino-2-(difluoromethyl)pentanal is NCCCC(N)(C=O)C(F)F.
What is the InChIKey of 2,5-diamino-2-(difluoromethyl)pentanal?
The InChIKey is ZUDFCZWVQWFUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O/c7-5(8)6(10,4-11)2-1-3-9/h4-5H,1-3,9-10H2.
What are the key properties of 2,5-diamino-2-(difluoromethyl)pentanal?
2,5-diamino-2-(difluoromethyl)pentanal has a molecular weight of 166.17 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-2-(difluoromethyl)pentanal is sourced from PubChem (CID 89066354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).