N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine

C6H10FN5O8 — CID 134883319

IUPACN-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine
SMILESCC(CNCCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10FN5O8/c1-5(9(13)14,10(15)16)4-8-3-2-6(7,11(17)18)12(19)20/h8H,2-4H2,1H3
InChIKeyRPJWAHKJHCTNIT-UHFFFAOYSA-N
MW299.17 g/mol
LogP-0.59
Rot. Bonds9

About N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine

N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine (PubChem CID 134883319) has the molecular formula C6H10FN5O8 and a molecular weight of 299.17 g/mol. Its IUPAC name is N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine.

Molecular Properties

Compound NameN-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine
PubChem CID134883319
Molecular FormulaC6H10FN5O8
Molecular Weight299.17 g/mol
Exact Mass299.05
IUPAC NameN-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine
SMILESCC(CNCCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10FN5O8/c1-5(9(13)14,10(15)16)4-8-3-2-6(7,11(17)18)12(19)20/h8H,2-4H2,1H3
InChIKeyRPJWAHKJHCTNIT-UHFFFAOYSA-N
XLogP-0.59
TPSA184.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine?
The IUPAC name of N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine (CID 134883319) is N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine.
What is the SMILES notation for N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine?
The canonical SMILES for N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine is CC(CNCCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine?
The InChIKey is RPJWAHKJHCTNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN5O8/c1-5(9(13)14,10(15)16)4-8-3-2-6(7,11(17)18)12(19)20/h8H,2-4H2,1H3.
What are the key properties of N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine?
N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine has a molecular weight of 299.17 g/mol, XLogP of -0.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine is sourced from PubChem (CID 134883319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).