(E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene

C9H2F16 — CID 87098662

IUPAC(E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene
SMILESFC(F)(F)C(F)(F)C(F)(/C=C/C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F16/c10-3(6(14,15)16,5(12,13)9(23,24)25)1-2-4(11,7(17,18)19)8(20,21)22/h1-2H/b2-1+
InChIKeySPCJQBWPTGIYJG-OWOJBTEDSA-N
MW414.08 g/mol
LogP5.84
Rot. Bonds3

About (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene

(E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene (PubChem CID 87098662) has the molecular formula C9H2F16 and a molecular weight of 414.08 g/mol. Its IUPAC name is (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene.

Molecular Properties

Compound Name(E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene
PubChem CID87098662
Molecular FormulaC9H2F16
Molecular Weight414.08 g/mol
Exact Mass413.99
IUPAC Name(E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene
SMILESFC(F)(F)C(F)(F)C(F)(/C=C/C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F16/c10-3(6(14,15)16,5(12,13)9(23,24)25)1-2-4(11,7(17,18)19)8(20,21)22/h1-2H/b2-1+
InChIKeySPCJQBWPTGIYJG-OWOJBTEDSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.08
LogP ≤ 55.84
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'}

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Related Compounds

(E,3S)-3,4,4,5,5,5-hexafluoro-1-iodo-3-(trifluoromethyl)pent-1-ene
CID 97291081
4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-ene
CID 160505772
(Z,4S)-4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol
CID 98047511
1,1,1,2,2,3,3,3-octafluoropropane
CID 6432
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
CID 175811708
CID 175811708
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,4,4,5,5,6,6,6-decafluorohex-2-ene
CID 73177908
3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(trifluoromethyl)deca-1,9-diene
CID 10408905
(E)-4,4-bis(difluoromethyl)-1,1,1,5,5,6,6,6-octafluorohex-2-ene
CID 121267619
1,1,3,4,4,5,5,6,6,6-decafluoro-3-(trifluoromethyl)hex-1-ene;hydrofluoride
CID 162621477

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene?
The IUPAC name of (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene (CID 87098662) is (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene.
What is the SMILES notation for (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene?
The canonical SMILES for (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene is FC(F)(F)C(F)(F)C(F)(/C=C/C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene?
The InChIKey is SPCJQBWPTGIYJG-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H2F16/c10-3(6(14,15)16,5(12,13)9(23,24)25)1-2-4(11,7(17,18)19)8(20,21)22/h1-2H/b2-1+.
What are the key properties of (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene?
(E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene has a molecular weight of 414.08 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,2,5,6,6,7,7,7-decafluoro-2,5-bis(trifluoromethyl)hept-3-ene is sourced from PubChem (CID 87098662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).