(E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene

C7H6F7NO2 — CID 6368415

IUPAC(E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene
SMILESCC/C(=C\C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C7H6F7NO2/c1-2-4(15(16)17)3-5(8,9)6(10,11)7(12,13)14/h3H,2H2,1H3/b4-3+
InChIKeyLAUSIHIXQCNLQG-ONEGZZNKSA-N
MW269.12 g/mol
LogP3.39
Rot. Bonds4

About (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene

(E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene (PubChem CID 6368415) has the molecular formula C7H6F7NO2 and a molecular weight of 269.12 g/mol. Its IUPAC name is (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene.

Molecular Properties

Compound Name(E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene
PubChem CID6368415
Molecular FormulaC7H6F7NO2
Molecular Weight269.12 g/mol
Exact Mass269.03
IUPAC Name(E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene
SMILESCC/C(=C\C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C7H6F7NO2/c1-2-4(15(16)17)3-5(8,9)6(10,11)7(12,13)14/h3H,2H2,1H3/b4-3+
InChIKeyLAUSIHIXQCNLQG-ONEGZZNKSA-N
XLogP3.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene?
The IUPAC name of (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene (CID 6368415) is (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene.
What is the SMILES notation for (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene?
The canonical SMILES for (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene is CC/C(=C\C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene?
The InChIKey is LAUSIHIXQCNLQG-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H6F7NO2/c1-2-4(15(16)17)3-5(8,9)6(10,11)7(12,13)14/h3H,2H2,1H3/b4-3+.
What are the key properties of (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene?
(E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene has a molecular weight of 269.12 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene is sourced from PubChem (CID 6368415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).