5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene

C11H3BrF16O — CID 550629

IUPAC5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene
SMILESCOC1(F)C(C(F)(F)C(F)(F)C(F)(F)F)=C(F)C(F)(F)C(Br)(C(F)(F)F)C1(F)F
InChIInChI=1S/C11H3BrF16O/c1-29-6(18)2(4(14,15)8(19,20)11(26,27)28)3(13)5(16,17)7(12,9(6,21)22)10(23,24)25/h1H3
InChIKeyFQEZXMJCRJMARE-UHFFFAOYSA-N
MW535.02 g/mol
LogP6.34
Rot. Bonds3

About 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene

5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene (PubChem CID 550629) has the molecular formula C11H3BrF16O and a molecular weight of 535.02 g/mol. Its IUPAC name is 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene
PubChem CID550629
Molecular FormulaC11H3BrF16O
Molecular Weight535.02 g/mol
Exact Mass533.91
IUPAC Name5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene
SMILESCOC1(F)C(C(F)(F)C(F)(F)C(F)(F)F)=C(F)C(F)(F)C(Br)(C(F)(F)F)C1(F)F
InChIInChI=1S/C11H3BrF16O/c1-29-6(18)2(4(14,15)8(19,20)11(26,27)28)3(13)5(16,17)7(12,9(6,21)22)10(23,24)25/h1H3
InChIKeyFQEZXMJCRJMARE-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,3,4,4,5,5,6-nonafluoro-6-methoxycyclohexene
CID 12949445
1,3,3,4,4-pentafluoro-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclobutene
CID 155681390
(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate
CID 10851163
3,3,4,4,5,5,6,6-octafluoro-1-methoxy-2-(trifluoromethyl)cyclohexene
CID 15579289
1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane
CID 162482348
2-methoxy-2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan-3-one
CID 134612566
1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene
CID 22623376
1,2,3,3,4,6,6-heptafluoro-5-(trifluoromethyl)cyclohexa-1,4-diene
CID 12697774
1,2,3,3,4,4,5,5-octafluorocyclopentene
CID 11212
2,2,3,4,5,5-hexafluorothiophene 1,1-dioxide
CID 89312231
2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125485506
1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-4-methoxybenzene
CID 11961846

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene?
The IUPAC name of 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene (CID 550629) is 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene?
The canonical SMILES for 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene is COC1(F)C(C(F)(F)C(F)(F)C(F)(F)F)=C(F)C(F)(F)C(Br)(C(F)(F)F)C1(F)F.
What is the InChIKey of 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene?
The InChIKey is FQEZXMJCRJMARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3BrF16O/c1-29-6(18)2(4(14,15)8(19,20)11(26,27)28)3(13)5(16,17)7(12,9(6,21)22)10(23,24)25/h1H3.
What are the key properties of 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene?
5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene has a molecular weight of 535.02 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 5-bromo-1,3,4,4,6,6-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-5-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 550629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).