ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate

C14H15BrF2O3 — CID 63630828

IUPACethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H15BrF2O3/c1-2-20-12(18)14(16,17)13(19)6-5-9-7-11(15)4-3-10(9)8-13/h3-4,7,19H,2,5-6,8H2,1H3
InChIKeyARIFYUHIQULSKI-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.87
Rot. Bonds3

About ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate

ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate (PubChem CID 63630828) has the molecular formula C14H15BrF2O3 and a molecular weight of 349.17 g/mol. Its IUPAC name is ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate
PubChem CID63630828
Molecular FormulaC14H15BrF2O3
Molecular Weight349.17 g/mol
Exact Mass348.02
IUPAC Nameethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H15BrF2O3/c1-2-20-12(18)14(16,17)13(19)6-5-9-7-11(15)4-3-10(9)8-13/h3-4,7,19H,2,5-6,8H2,1H3
InChIKeyARIFYUHIQULSKI-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate (CID 63630828) is ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1(O)CCc2cc(Br)ccc2C1.
What is the InChIKey of ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate?
The InChIKey is ARIFYUHIQULSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O3/c1-2-20-12(18)14(16,17)13(19)6-5-9-7-11(15)4-3-10(9)8-13/h3-4,7,19H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate?
ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate has a molecular weight of 349.17 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetate is sourced from PubChem (CID 63630828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).