(4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate

C13H13F2NO2S — CID 142184985

IUPAC(4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OC2CC(F)C(C#N)C(F)C2)s1
InChIInChI=1S/C13H13F2NO2S/c1-7-2-3-12(19-7)13(17)18-8-4-10(14)9(6-16)11(15)5-8/h2-3,8-11H,4-5H2,1H3
InChIKeyDBOVGIBZISJZRN-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.19
Rot. Bonds2

About (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate

(4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate (PubChem CID 142184985) has the molecular formula C13H13F2NO2S and a molecular weight of 285.32 g/mol. Its IUPAC name is (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate
PubChem CID142184985
Molecular FormulaC13H13F2NO2S
Molecular Weight285.32 g/mol
Exact Mass285.06
IUPAC Name(4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OC2CC(F)C(C#N)C(F)C2)s1
InChIInChI=1S/C13H13F2NO2S/c1-7-2-3-12(19-7)13(17)18-8-4-10(14)9(6-16)11(15)5-8/h2-3,8-11H,4-5H2,1H3
InChIKeyDBOVGIBZISJZRN-UHFFFAOYSA-N
XLogP3.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate (CID 142184985) is (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OC2CC(F)C(C#N)C(F)C2)s1.
What is the InChIKey of (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate?
The InChIKey is DBOVGIBZISJZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2S/c1-7-2-3-12(19-7)13(17)18-8-4-10(14)9(6-16)11(15)5-8/h2-3,8-11H,4-5H2,1H3.
What are the key properties of (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate?
(4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorocyclohexyl) 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 142184985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).