1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

C8BrF17 — CID 9873

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IUPAC1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
InChIInChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26
InChIKeyWTWWXOGTJWMJHI-UHFFFAOYSA-N
MW498.96 g/mol
LogP6.35
Rot. Bonds6

About 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane (PubChem CID 9873) has the molecular formula C8BrF17 and a molecular weight of 498.96 g/mol. Its IUPAC name is 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane.

Molecular Properties

Compound Name1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
PubChem CID9873
Molecular FormulaC8BrF17
Molecular Weight498.96 g/mol
Exact Mass497.89
IUPAC Name1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
InChIInChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26
InChIKeyWTWWXOGTJWMJHI-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

Perfluorodecyl bromide
CID 9389
1-Bromopentadecafluoroheptane
CID 67819
Nonadecafluorononyl Bromide
CID 2776260
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
CID 14993428
Perfluoroundecyl bromide
CID 14993427
1,8-Dibromoperfluorooctane
CID 2736786
Perfluorocetylbromide
CID 88080972
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane
CID 14993429
1-Bromo-1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorocyclooctane
CID 54014587
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10-icosafluorodecane
CID 54099434
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctane
CID 54173086
8-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane
CID 71344329

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?
The IUPAC name of 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane (CID 9873) is 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane.
What is the SMILES notation for 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?
The canonical SMILES for 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?
The InChIKey is WTWWXOGTJWMJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26.
What are the key properties of 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?
1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane has a molecular weight of 498.96 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane is sourced from PubChem (CID 9873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).