1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene

C10H5F7O — CID 58602117

IUPAC1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene
SMILESFC(F)=C(Oc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F7O/c11-8(12)7(9(13,14)10(15,16)17)18-6-4-2-1-3-5-6/h1-5H
InChIKeyICSWQMXOGWRSGS-UHFFFAOYSA-N
MW274.13 g/mol
LogP4.37
Rot. Bonds3

About 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene

1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene (PubChem CID 58602117) has the molecular formula C10H5F7O and a molecular weight of 274.13 g/mol. Its IUPAC name is 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene.

Molecular Properties

Compound Name1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene
PubChem CID58602117
Molecular FormulaC10H5F7O
Molecular Weight274.13 g/mol
Exact Mass274.02
IUPAC Name1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene
SMILESFC(F)=C(Oc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F7O/c11-8(12)7(9(13,14)10(15,16)17)18-6-4-2-1-3-5-6/h1-5H
InChIKeyICSWQMXOGWRSGS-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 54.37
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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Related Compounds

[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene
CID 14416847
CID 162322327
CID 162322327
2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
CID 164747391
1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol
CID 144882533
4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
CID 3020605
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270
anisole;2,2,2-trifluoroacetic acid
CID 66633105
trifluoromethoxybenzene
CID 157402708
phenyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 104862833
(1,1,1-trifluoro-2-methylpropan-2-yl)oxybenzene
CID 91459981
phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate
CID 154352337

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene?
The IUPAC name of 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene (CID 58602117) is 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene.
What is the SMILES notation for 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene?
The canonical SMILES for 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene is FC(F)=C(Oc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene?
The InChIKey is ICSWQMXOGWRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F7O/c11-8(12)7(9(13,14)10(15,16)17)18-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene?
1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene has a molecular weight of 274.13 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene is sourced from PubChem (CID 58602117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).