1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene

C12F16O — CID 164842487

IUPAC1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene
SMILESFc1c(F)c(F)c(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C12F16O/c13-1-2(14)4(16)6(5(17)3(1)15)29-8(9(18,19)12(26,27)28)7(10(20,21)22)11(23,24)25
InChIKeyVNPONBXPNPUCBI-UHFFFAOYSA-N
MW464.10 g/mol
LogP6.34
Rot. Bonds3

About 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene

1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene (PubChem CID 164842487) has the molecular formula C12F16O and a molecular weight of 464.10 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene
PubChem CID164842487
Molecular FormulaC12F16O
Molecular Weight464.10 g/mol
Exact Mass463.97
IUPAC Name1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene
SMILESFc1c(F)c(F)c(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C12F16O/c13-1-2(14)4(16)6(5(17)3(1)15)29-8(9(18,19)12(26,27)28)7(10(20,21)22)11(23,24)25
InChIKeyVNPONBXPNPUCBI-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene (CID 164842487) is 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene is Fc1c(F)c(F)c(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene?
The InChIKey is VNPONBXPNPUCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F16O/c13-1-2(14)4(16)6(5(17)3(1)15)29-8(9(18,19)12(26,27)28)7(10(20,21)22)11(23,24)25.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene?
1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene has a molecular weight of 464.10 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene is sourced from PubChem (CID 164842487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).