(E)-1,1,1-trifluoro-7-nitrohept-3-ene

C7H10F3NO2 — CID 135081001

IUPAC(E)-1,1,1-trifluoro-7-nitrohept-3-ene
SMILESO=[N+]([O-])CCC/C=C/CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c8-7(9,10)5-3-1-2-4-6-11(12)13/h1,3H,2,4-6H2/b3-1+
InChIKeyNBHKICZPBIHEAZ-HNQUOIGGSA-N
MW197.16 g/mol
LogP2.55
Rot. Bonds5

About (E)-1,1,1-trifluoro-7-nitrohept-3-ene

(E)-1,1,1-trifluoro-7-nitrohept-3-ene (PubChem CID 135081001) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-7-nitrohept-3-ene.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-7-nitrohept-3-ene
PubChem CID135081001
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name(E)-1,1,1-trifluoro-7-nitrohept-3-ene
SMILESO=[N+]([O-])CCC/C=C/CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c8-7(9,10)5-3-1-2-4-6-11(12)13/h1,3H,2,4-6H2/b3-1+
InChIKeyNBHKICZPBIHEAZ-HNQUOIGGSA-N
XLogP2.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (E)-1,1,1-trifluoro-7-nitrohept-3-ene?
The IUPAC name of (E)-1,1,1-trifluoro-7-nitrohept-3-ene (CID 135081001) is (E)-1,1,1-trifluoro-7-nitrohept-3-ene.
What is the SMILES notation for (E)-1,1,1-trifluoro-7-nitrohept-3-ene?
The canonical SMILES for (E)-1,1,1-trifluoro-7-nitrohept-3-ene is O=[N+]([O-])CCC/C=C/CC(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-7-nitrohept-3-ene?
The InChIKey is NBHKICZPBIHEAZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H10F3NO2/c8-7(9,10)5-3-1-2-4-6-11(12)13/h1,3H,2,4-6H2/b3-1+.
What are the key properties of (E)-1,1,1-trifluoro-7-nitrohept-3-ene?
(E)-1,1,1-trifluoro-7-nitrohept-3-ene has a molecular weight of 197.16 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-7-nitrohept-3-ene is sourced from PubChem (CID 135081001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).