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

C7H12FN5O8 — CID 134883336

IUPACN-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine
SMILESCCC(CNCCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12FN5O8/c1-2-6(10(14)15,11(16)17)5-9-4-3-7(8,12(18)19)13(20)21/h9H,2-5H2,1H3
InChIKeyNTRLHSGILRFVOM-UHFFFAOYSA-N
MW313.20 g/mol
LogP-0.20
Rot. Bonds10

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

N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine (PubChem CID 134883336) has the molecular formula C7H12FN5O8 and a molecular weight of 313.20 g/mol. Its IUPAC name is N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine.

Molecular Properties

Compound NameN-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine
PubChem CID134883336
Molecular FormulaC7H12FN5O8
Molecular Weight313.20 g/mol
Exact Mass313.07
IUPAC NameN-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine
SMILESCCC(CNCCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12FN5O8/c1-2-6(10(14)15,11(16)17)5-9-4-3-7(8,12(18)19)13(20)21/h9H,2-5H2,1H3
InChIKeyNTRLHSGILRFVOM-UHFFFAOYSA-N
XLogP-0.20
TPSA184.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 5-0.20
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'}

Analyze N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine?
The IUPAC name of N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine (CID 134883336) is N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine.
What is the SMILES notation for N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine?
The canonical SMILES for N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine is CCC(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-dinitrobutan-1-amine?
The InChIKey is NTRLHSGILRFVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN5O8/c1-2-6(10(14)15,11(16)17)5-9-4-3-7(8,12(18)19)13(20)21/h9H,2-5H2,1H3.
What are the key properties of N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine?
N-(3-fluoro-3,3-dinitropropyl)-2,2-dinitrobutan-1-amine has a molecular weight of 313.20 g/mol, XLogP of -0.20, 10 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-dinitrobutan-1-amine is sourced from PubChem (CID 134883336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).