(E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene

C6H4F7NO2 — CID 134883877

IUPAC(E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene
SMILESC/C(=C\C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H4F7NO2/c1-3(14(15)16)2-4(7,8)5(9,10)6(11,12)13/h2H,1H3/b3-2+
InChIKeyCTUBRZAHRYURRC-NSCUHMNNSA-N
MW255.09 g/mol
LogP3.00
Rot. Bonds3

About (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene

(E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene (PubChem CID 134883877) has the molecular formula C6H4F7NO2 and a molecular weight of 255.09 g/mol. Its IUPAC name is (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene.

Molecular Properties

Compound Name(E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene
PubChem CID134883877
Molecular FormulaC6H4F7NO2
Molecular Weight255.09 g/mol
Exact Mass255.01
IUPAC Name(E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene
SMILESC/C(=C\C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H4F7NO2/c1-3(14(15)16)2-4(7,8)5(9,10)6(11,12)13/h2H,1H3/b3-2+
InChIKeyCTUBRZAHRYURRC-NSCUHMNNSA-N
XLogP3.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.09
LogP ≤ 53.00
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)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene?
The IUPAC name of (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene (CID 134883877) is (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene.
What is the SMILES notation for (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene?
The canonical SMILES for (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene is C/C(=C\C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene?
The InChIKey is CTUBRZAHRYURRC-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H4F7NO2/c1-3(14(15)16)2-4(7,8)5(9,10)6(11,12)13/h2H,1H3/b3-2+.
What are the key properties of (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene?
(E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene has a molecular weight of 255.09 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,6,6,6-heptafluoro-2-nitrohex-2-ene is sourced from PubChem (CID 134883877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).