N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine

C5H8FN5O8 — CID 5197757

IUPACN-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine
SMILESCC(CNCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8FN5O8/c1-4(8(12)13,9(14)15)2-7-3-5(6,10(16)17)11(18)19/h7H,2-3H2,1H3
InChIKeyAKPZIKMQOXNKID-UHFFFAOYSA-N
MW285.14 g/mol
LogP-0.98
Rot. Bonds8

About N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine

N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine (PubChem CID 5197757) has the molecular formula C5H8FN5O8 and a molecular weight of 285.14 g/mol. Its IUPAC name is N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine.

Molecular Properties

Compound NameN-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine
PubChem CID5197757
Molecular FormulaC5H8FN5O8
Molecular Weight285.14 g/mol
Exact Mass285.04
IUPAC NameN-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine
SMILESCC(CNCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8FN5O8/c1-4(8(12)13,9(14)15)2-7-3-5(6,10(16)17)11(18)19/h7H,2-3H2,1H3
InChIKeyAKPZIKMQOXNKID-UHFFFAOYSA-N
XLogP-0.98
TPSA184.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine?
The IUPAC name of N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine (CID 5197757) is N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine.
What is the SMILES notation for N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine?
The canonical SMILES for N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine is CC(CNCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine?
The InChIKey is AKPZIKMQOXNKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN5O8/c1-4(8(12)13,9(14)15)2-7-3-5(6,10(16)17)11(18)19/h7H,2-3H2,1H3.
What are the key properties of N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine?
N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine has a molecular weight of 285.14 g/mol, XLogP of -0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-2,2-dinitroethyl)-2,2-dinitropropan-1-amine is sourced from PubChem (CID 5197757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).