ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate

C10H17BrF2O3 — CID 162537304

IUPACethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate
SMILESCCOC(=O)C(F)(F)CC(Br)CCCCO
InChIInChI=1S/C10H17BrF2O3/c1-2-16-9(15)10(12,13)7-8(11)5-3-4-6-14/h8,14H,2-7H2,1H3
InChIKeySGRPBEPVTXMIMF-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.50
Rot. Bonds8

About ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate

ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate (PubChem CID 162537304) has the molecular formula C10H17BrF2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate.

Molecular Properties

Compound Nameethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate
PubChem CID162537304
Molecular FormulaC10H17BrF2O3
Molecular Weight303.14 g/mol
Exact Mass302.03
IUPAC Nameethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate
SMILESCCOC(=O)C(F)(F)CC(Br)CCCCO
InChIInChI=1S/C10H17BrF2O3/c1-2-16-9(15)10(12,13)7-8(11)5-3-4-6-14/h8,14H,2-7H2,1H3
InChIKeySGRPBEPVTXMIMF-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate?
The IUPAC name of ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate (CID 162537304) is ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate.
What is the SMILES notation for ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate?
The canonical SMILES for ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate is CCOC(=O)C(F)(F)CC(Br)CCCCO.
What is the InChIKey of ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate?
The InChIKey is SGRPBEPVTXMIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF2O3/c1-2-16-9(15)10(12,13)7-8(11)5-3-4-6-14/h8,14H,2-7H2,1H3.
What are the key properties of ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate?
ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate has a molecular weight of 303.14 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate is sourced from PubChem (CID 162537304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).