cycloheptyl 2-bromo-2,2-difluoroacetate

C9H13BrF2O2 — CID 135281025

IUPACcycloheptyl 2-bromo-2,2-difluoroacetate
SMILESO=C(OC1CCCCCC1)C(F)(F)Br
InChIInChI=1S/C9H13BrF2O2/c10-9(11,12)8(13)14-7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyKJUUYABPYZLIAZ-UHFFFAOYSA-N
MW271.10 g/mol
LogP3.24
Rot. Bonds2

About cycloheptyl 2-bromo-2,2-difluoroacetate

cycloheptyl 2-bromo-2,2-difluoroacetate (PubChem CID 135281025) has the molecular formula C9H13BrF2O2 and a molecular weight of 271.10 g/mol. Its IUPAC name is cycloheptyl 2-bromo-2,2-difluoroacetate.

Molecular Properties

Compound Namecycloheptyl 2-bromo-2,2-difluoroacetate
PubChem CID135281025
Molecular FormulaC9H13BrF2O2
Molecular Weight271.10 g/mol
Exact Mass270.01
IUPAC Namecycloheptyl 2-bromo-2,2-difluoroacetate
SMILESO=C(OC1CCCCCC1)C(F)(F)Br
InChIInChI=1S/C9H13BrF2O2/c10-9(11,12)8(13)14-7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyKJUUYABPYZLIAZ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
(4-cyclohexylcyclohexyl) 2,2,2-trifluoroacetate
CID 91692563
cyclohexyl (2S)-2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate
CID 98044014
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
dicyclononyl carbonate
CID 139618210
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclohexyl carbonochloridate;methane
CID 157322505
cycloheptyl hydrogen carbonate
CID 23179405
cyclobutyl 2,2,2-triaminoacetate
CID 163606846
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
cyclohexyl 2,2,3,3,4-pentamethylpentanoate
CID 149014759

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 2-bromo-2,2-difluoroacetate?
The IUPAC name of cycloheptyl 2-bromo-2,2-difluoroacetate (CID 135281025) is cycloheptyl 2-bromo-2,2-difluoroacetate.
What is the SMILES notation for cycloheptyl 2-bromo-2,2-difluoroacetate?
The canonical SMILES for cycloheptyl 2-bromo-2,2-difluoroacetate is O=C(OC1CCCCCC1)C(F)(F)Br.
What is the InChIKey of cycloheptyl 2-bromo-2,2-difluoroacetate?
The InChIKey is KJUUYABPYZLIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF2O2/c10-9(11,12)8(13)14-7-5-3-1-2-4-6-7/h7H,1-6H2.
What are the key properties of cycloheptyl 2-bromo-2,2-difluoroacetate?
cycloheptyl 2-bromo-2,2-difluoroacetate has a molecular weight of 271.10 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 2-bromo-2,2-difluoroacetate is sourced from PubChem (CID 135281025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).