[1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate

C7H7F6N3O6 — CID 88847905

IUPAC[1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(CCCC(F)([N+](=O)[O-])[N+](=O)[O-])N(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6N3O6/c8-6(15(18)19,16(20)21)3-1-2-4(14(12)13)22-5(17)7(9,10)11/h4H,1-3H2
InChIKeyLYHWCDSUINEKSA-UHFFFAOYSA-N
MW343.14 g/mol
LogP1.84
Rot. Bonds8

About [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate

[1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate (PubChem CID 88847905) has the molecular formula C7H7F6N3O6 and a molecular weight of 343.14 g/mol. Its IUPAC name is [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate
PubChem CID88847905
Molecular FormulaC7H7F6N3O6
Molecular Weight343.14 g/mol
Exact Mass343.02
IUPAC Name[1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(CCCC(F)([N+](=O)[O-])[N+](=O)[O-])N(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6N3O6/c8-6(15(18)19,16(20)21)3-1-2-4(14(12)13)22-5(17)7(9,10)11/h4H,1-3H2
InChIKeyLYHWCDSUINEKSA-UHFFFAOYSA-N
XLogP1.84
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate (CID 88847905) is [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate is O=C(OC(CCCC(F)([N+](=O)[O-])[N+](=O)[O-])N(F)F)C(F)(F)F.
What is the InChIKey of [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate?
The InChIKey is LYHWCDSUINEKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6N3O6/c8-6(15(18)19,16(20)21)3-1-2-4(14(12)13)22-5(17)7(9,10)11/h4H,1-3H2.
What are the key properties of [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate?
[1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate has a molecular weight of 343.14 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88847905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).