1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene

C9H4F14O — CID 170698894

IUPAC1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene
SMILESCC(F)(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)F
InChIInChI=1S/C9H4F14O/c1-5(12,4(10)11)24-3(6(13,14)9(21,22)23)2(7(15,16)17)8(18,19)20/h4H,1H3
InChIKeyWZGNJKRCBXXERR-UHFFFAOYSA-N
MW394.10 g/mol
LogP5.53
Rot. Bonds4

About 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene

1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene (PubChem CID 170698894) has the molecular formula C9H4F14O and a molecular weight of 394.10 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene.

Molecular Properties

Compound Name1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene
PubChem CID170698894
Molecular FormulaC9H4F14O
Molecular Weight394.10 g/mol
Exact Mass394.00
IUPAC Name1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene
SMILESCC(F)(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)F
InChIInChI=1S/C9H4F14O/c1-5(12,4(10)11)24-3(6(13,14)9(21,22)23)2(7(15,16)17)8(18,19)20/h4H,1H3
InChIKeyWZGNJKRCBXXERR-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.10
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene?
The IUPAC name of 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene (CID 170698894) is 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene.
What is the SMILES notation for 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene?
The canonical SMILES for 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene is CC(F)(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)F.
What is the InChIKey of 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene?
The InChIKey is WZGNJKRCBXXERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F14O/c1-5(12,4(10)11)24-3(6(13,14)9(21,22)23)2(7(15,16)17)8(18,19)20/h4H,1H3.
What are the key properties of 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene?
1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene has a molecular weight of 394.10 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoropropan-2-yloxy)pent-2-ene is sourced from PubChem (CID 170698894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).