[5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate

C10H11BrF4O2 — CID 139995609

IUPAC[5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate
SMILESO=COC1CC2CC1CC2C(F)(F)C(F)(F)Br
InChIInChI=1S/C10H11BrF4O2/c11-10(14,15)9(12,13)7-2-6-1-5(7)3-8(6)17-4-16/h4-8H,1-3H2
InChIKeyWHHVOCIHARUOEE-UHFFFAOYSA-N
MW319.09 g/mol
LogP3.20
Rot. Bonds4

About [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate

[5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate (PubChem CID 139995609) has the molecular formula C10H11BrF4O2 and a molecular weight of 319.09 g/mol. Its IUPAC name is [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate.

Molecular Properties

Compound Name[5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate
PubChem CID139995609
Molecular FormulaC10H11BrF4O2
Molecular Weight319.09 g/mol
Exact Mass317.99
IUPAC Name[5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate
SMILESO=COC1CC2CC1CC2C(F)(F)C(F)(F)Br
InChIInChI=1S/C10H11BrF4O2/c11-10(14,15)9(12,13)7-2-6-1-5(7)3-8(6)17-4-16/h4-8H,1-3H2
InChIKeyWHHVOCIHARUOEE-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.09
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane
CID 89137075
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl] formate
CID 98108160
1,1,2,2-tetrafluoro-2-(5-propylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 157301284
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] formate
CID 101061525
2-[[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 89136997
1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid
CID 89369481
[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 10261524
(2-formyloxy-7-bicyclo[2.2.1]heptanyl)methyl formate
CID 13173577
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate
CID 162591288
(2-hydroxycycloheptyl) formate
CID 130142340
[(1R,2S)-2-(2-methylpropanoyl)cyclopropyl] formate
CID 88572391
1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid
CID 89369477

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate?
The IUPAC name of [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate (CID 139995609) is [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate.
What is the SMILES notation for [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate?
The canonical SMILES for [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate is O=COC1CC2CC1CC2C(F)(F)C(F)(F)Br.
What is the InChIKey of [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate?
The InChIKey is WHHVOCIHARUOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF4O2/c11-10(14,15)9(12,13)7-2-6-1-5(7)3-8(6)17-4-16/h4-8H,1-3H2.
What are the key properties of [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate?
[5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate has a molecular weight of 319.09 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] formate is sourced from PubChem (CID 139995609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).