1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine

C3H3F6N3O3 — CID 23235579

IUPAC1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine
SMILESCOC(N(F)F)(N(F)F)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C3H3F6N3O3/c1-15-3(10(6)7,11(8)9)2(4,5)12(13)14/h1H3
InChIKeyGDKXIEJDJOOGKH-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.30
Rot. Bonds5

About 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine

1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine (PubChem CID 23235579) has the molecular formula C3H3F6N3O3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine
PubChem CID23235579
Molecular FormulaC3H3F6N3O3
Molecular Weight243.06 g/mol
Exact Mass243.01
IUPAC Name1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine
SMILESCOC(N(F)F)(N(F)F)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C3H3F6N3O3/c1-15-3(10(6)7,11(8)9)2(4,5)12(13)14/h1H3
InChIKeyGDKXIEJDJOOGKH-UHFFFAOYSA-N
XLogP1.30
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.30
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': 'N-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 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine?
The IUPAC name of 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine (CID 23235579) is 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine.
What is the SMILES notation for 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine?
The canonical SMILES for 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine is COC(N(F)F)(N(F)F)C(F)(F)[N+](=O)[O-].
What is the InChIKey of 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine?
The InChIKey is GDKXIEJDJOOGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F6N3O3/c1-15-3(10(6)7,11(8)9)2(4,5)12(13)14/h1H3.
What are the key properties of 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine?
1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine has a molecular weight of 243.06 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,1-N',1-N',2,2-hexafluoro-1-methoxy-2-nitroethane-1,1-diamine is sourced from PubChem (CID 23235579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).