N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine

C7H12F3N3O4 — CID 154239977

IUPACN-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine
SMILESCC(CNCCCC(F)(F)F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12F3N3O4/c1-6(12(14)15,13(16)17)5-11-4-2-3-7(8,9)10/h11H,2-5H2,1H3
InChIKeyLHHJOGRTFPPMCE-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.19
Rot. Bonds7

About N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine

N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 154239977) has the molecular formula C7H12F3N3O4 and a molecular weight of 259.18 g/mol. Its IUPAC name is N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine
PubChem CID154239977
Molecular FormulaC7H12F3N3O4
Molecular Weight259.18 g/mol
Exact Mass259.08
IUPAC NameN-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine
SMILESCC(CNCCCC(F)(F)F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12F3N3O4/c1-6(12(14)15,13(16)17)5-11-4-2-3-7(8,9)10/h11H,2-5H2,1H3
InChIKeyLHHJOGRTFPPMCE-UHFFFAOYSA-N
XLogP1.19
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.19
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': '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-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine (CID 154239977) is N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine is CC(CNCCCC(F)(F)F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is LHHJOGRTFPPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O4/c1-6(12(14)15,13(16)17)5-11-4-2-3-7(8,9)10/h11H,2-5H2,1H3.
What are the key properties of N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine?
N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 259.18 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dinitropropyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 154239977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).