(E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene

C9H5F13 — CID 23261337

IUPAC(E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene
SMILESC/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13/c1-2-3-4(7(14,15)16,8(17,18)19)5(10,11)6(12,13)9(20,21)22/h2-3H,1H3/b3-2+
InChIKeyLLTDZTMEBLBMLH-NSCUHMNNSA-N
MW360.11 g/mol
LogP5.51
Rot. Bonds3

About (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene

(E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene (PubChem CID 23261337) has the molecular formula C9H5F13 and a molecular weight of 360.11 g/mol. Its IUPAC name is (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene.

Molecular Properties

Compound Name(E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene
PubChem CID23261337
Molecular FormulaC9H5F13
Molecular Weight360.11 g/mol
Exact Mass360.02
IUPAC Name(E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene
SMILESC/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13/c1-2-3-4(7(14,15)16,8(17,18)19)5(10,11)6(12,13)9(20,21)22/h2-3H,1H3/b3-2+
InChIKeyLLTDZTMEBLBMLH-NSCUHMNNSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.11
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene?
The IUPAC name of (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene (CID 23261337) is (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene.
What is the SMILES notation for (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene?
The canonical SMILES for (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene is C/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene?
The InChIKey is LLTDZTMEBLBMLH-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H5F13/c1-2-3-4(7(14,15)16,8(17,18)19)5(10,11)6(12,13)9(20,21)22/h2-3H,1H3/b3-2+.
What are the key properties of (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene?
(E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene has a molecular weight of 360.11 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-ene is sourced from PubChem (CID 23261337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).