ethyl 8-chloro-2,2-difluorochromene-3-carboxylate

C12H9ClF2O3 — CID 102225584

IUPACethyl 8-chloro-2,2-difluorochromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(Cl)c2OC1(F)F
InChIInChI=1S/C12H9ClF2O3/c1-2-17-11(16)8-6-7-4-3-5-9(13)10(7)18-12(8,14)15/h3-6H,2H2,1H3
InChIKeyWTPJMVNWEUYJIA-UHFFFAOYSA-N
MW274.65 g/mol
LogP3.27
Rot. Bonds2

About ethyl 8-chloro-2,2-difluorochromene-3-carboxylate

ethyl 8-chloro-2,2-difluorochromene-3-carboxylate (PubChem CID 102225584) has the molecular formula C12H9ClF2O3 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 8-chloro-2,2-difluorochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-2,2-difluorochromene-3-carboxylate
PubChem CID102225584
Molecular FormulaC12H9ClF2O3
Molecular Weight274.65 g/mol
Exact Mass274.02
IUPAC Nameethyl 8-chloro-2,2-difluorochromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(Cl)c2OC1(F)F
InChIInChI=1S/C12H9ClF2O3/c1-2-17-11(16)8-6-7-4-3-5-9(13)10(7)18-12(8,14)15/h3-6H,2H2,1H3
InChIKeyWTPJMVNWEUYJIA-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.65
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-2,2-difluorochromene-3-carboxylate?
The IUPAC name of ethyl 8-chloro-2,2-difluorochromene-3-carboxylate (CID 102225584) is ethyl 8-chloro-2,2-difluorochromene-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-2,2-difluorochromene-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-2,2-difluorochromene-3-carboxylate is CCOC(=O)C1=Cc2cccc(Cl)c2OC1(F)F.
What is the InChIKey of ethyl 8-chloro-2,2-difluorochromene-3-carboxylate?
The InChIKey is WTPJMVNWEUYJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2O3/c1-2-17-11(16)8-6-7-4-3-5-9(13)10(7)18-12(8,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 8-chloro-2,2-difluorochromene-3-carboxylate?
ethyl 8-chloro-2,2-difluorochromene-3-carboxylate has a molecular weight of 274.65 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-2,2-difluorochromene-3-carboxylate is sourced from PubChem (CID 102225584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).