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

C9H16FN5O8 — CID 134883392

IUPACN-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine
SMILESCCCCC(CNCCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H16FN5O8/c1-2-3-4-8(12(16)17,13(18)19)7-11-6-5-9(10,14(20)21)15(22)23/h11H,2-7H2,1H3
InChIKeyMJSFSXUAKLZRMI-UHFFFAOYSA-N
MW341.25 g/mol
LogP0.58
Rot. Bonds12

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

N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine (PubChem CID 134883392) has the molecular formula C9H16FN5O8 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine.

Molecular Properties

Compound NameN-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine
PubChem CID134883392
Molecular FormulaC9H16FN5O8
Molecular Weight341.25 g/mol
Exact Mass341.10
IUPAC NameN-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine
SMILESCCCCC(CNCCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H16FN5O8/c1-2-3-4-8(12(16)17,13(18)19)7-11-6-5-9(10,14(20)21)15(22)23/h11H,2-7H2,1H3
InChIKeyMJSFSXUAKLZRMI-UHFFFAOYSA-N
XLogP0.58
TPSA184.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 50.58
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-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine?
The IUPAC name of N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine (CID 134883392) is N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine.
What is the SMILES notation for N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine?
The canonical SMILES for N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine is CCCCC(CNCCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine?
The InChIKey is MJSFSXUAKLZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN5O8/c1-2-3-4-8(12(16)17,13(18)19)7-11-6-5-9(10,14(20)21)15(22)23/h11H,2-7H2,1H3.
What are the key properties of N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine?
N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine has a molecular weight of 341.25 g/mol, XLogP of 0.58, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrohexan-1-amine is sourced from PubChem (CID 134883392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).