2-fluoro-N,N-dimethyl-2,2-dinitroethanamine

C4H8FN3O4 — CID 119095712

IUPAC2-fluoro-N,N-dimethyl-2,2-dinitroethanamine
SMILESCN(C)CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H8FN3O4/c1-6(2)3-4(5,7(9)10)8(11)12/h3H2,1-2H3
InChIKeyMHCFLIKUEONSGZ-UHFFFAOYSA-N
MW181.12 g/mol
LogP-0.28
Rot. Bonds4

About 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine

2-fluoro-N,N-dimethyl-2,2-dinitroethanamine (PubChem CID 119095712) has the molecular formula C4H8FN3O4 and a molecular weight of 181.12 g/mol. Its IUPAC name is 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine.

Molecular Properties

Compound Name2-fluoro-N,N-dimethyl-2,2-dinitroethanamine
PubChem CID119095712
Molecular FormulaC4H8FN3O4
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name2-fluoro-N,N-dimethyl-2,2-dinitroethanamine
SMILESCN(C)CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H8FN3O4/c1-6(2)3-4(5,7(9)10)8(11)12/h3H2,1-2H3
InChIKeyMHCFLIKUEONSGZ-UHFFFAOYSA-N
XLogP-0.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine?
The IUPAC name of 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine (CID 119095712) is 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine.
What is the SMILES notation for 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine?
The canonical SMILES for 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine is CN(C)CC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine?
The InChIKey is MHCFLIKUEONSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8FN3O4/c1-6(2)3-4(5,7(9)10)8(11)12/h3H2,1-2H3.
What are the key properties of 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine?
2-fluoro-N,N-dimethyl-2,2-dinitroethanamine has a molecular weight of 181.12 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,N-dimethyl-2,2-dinitroethanamine is sourced from PubChem (CID 119095712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).