ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate

C17H19F2NO3 — CID 69000799

IUPACethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIInChI=1S/C17H19F2NO3/c1-2-23-16(22)14-12-5-3-4-6-13(12)15(21)20(14)11-7-9-17(18,19)10-8-11/h3-6,11,14H,2,7-10H2,1H3
InChIKeyOPDXHHIKGSQENT-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.32
Rot. Bonds3

About ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate

ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate (PubChem CID 69000799) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate
PubChem CID69000799
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Nameethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIInChI=1S/C17H19F2NO3/c1-2-23-16(22)14-12-5-3-4-6-13(12)15(21)20(14)11-7-9-17(18,19)10-8-11/h3-6,11,14H,2,7-10H2,1H3
InChIKeyOPDXHHIKGSQENT-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate?
The IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate (CID 69000799) is ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1.
What is the InChIKey of ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate?
The InChIKey is OPDXHHIKGSQENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-2-23-16(22)14-12-5-3-4-6-13(12)15(21)20(14)11-7-9-17(18,19)10-8-11/h3-6,11,14H,2,7-10H2,1H3.
What are the key properties of ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate?
ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate is sourced from PubChem (CID 69000799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).