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

C6H12FN3O4 — CID 134897088

IUPACN-(2-fluoro-2,2-dinitroethyl)butan-1-amine
SMILESCCCCNCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12FN3O4/c1-2-3-4-8-5-6(7,9(11)12)10(13)14/h8H,2-5H2,1H3
InChIKeyMMPBYRSQGPZIRB-UHFFFAOYSA-N
MW209.18 g/mol
LogP0.55
Rot. Bonds7

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

N-(2-fluoro-2,2-dinitroethyl)butan-1-amine (PubChem CID 134897088) has the molecular formula C6H12FN3O4 and a molecular weight of 209.18 g/mol. Its IUPAC name is N-(2-fluoro-2,2-dinitroethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-fluoro-2,2-dinitroethyl)butan-1-amine
PubChem CID134897088
Molecular FormulaC6H12FN3O4
Molecular Weight209.18 g/mol
Exact Mass209.08
IUPAC NameN-(2-fluoro-2,2-dinitroethyl)butan-1-amine
SMILESCCCCNCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12FN3O4/c1-2-3-4-8-5-6(7,9(11)12)10(13)14/h8H,2-5H2,1H3
InChIKeyMMPBYRSQGPZIRB-UHFFFAOYSA-N
XLogP0.55
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-2,2-dinitroethyl)butan-1-amine?
The IUPAC name of N-(2-fluoro-2,2-dinitroethyl)butan-1-amine (CID 134897088) is N-(2-fluoro-2,2-dinitroethyl)butan-1-amine.
What is the SMILES notation for N-(2-fluoro-2,2-dinitroethyl)butan-1-amine?
The canonical SMILES for N-(2-fluoro-2,2-dinitroethyl)butan-1-amine is CCCCNCC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2-fluoro-2,2-dinitroethyl)butan-1-amine?
The InChIKey is MMPBYRSQGPZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FN3O4/c1-2-3-4-8-5-6(7,9(11)12)10(13)14/h8H,2-5H2,1H3.
What are the key properties of N-(2-fluoro-2,2-dinitroethyl)butan-1-amine?
N-(2-fluoro-2,2-dinitroethyl)butan-1-amine has a molecular weight of 209.18 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-2,2-dinitroethyl)butan-1-amine is sourced from PubChem (CID 134897088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).