methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate

C10H12F2N2O3 — CID 112619140

IUPACmethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C2CCC(F)(F)CC2)o1
InChIInChI=1S/C10H12F2N2O3/c1-16-9(15)8-14-13-7(17-8)6-2-4-10(11,12)5-3-6/h6H,2-5H2,1H3
InChIKeyKBLNSAZRLTUSFR-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.15
Rot. Bonds2

About methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619140) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619140
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Namemethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C2CCC(F)(F)CC2)o1
InChIInChI=1S/C10H12F2N2O3/c1-16-9(15)8-14-13-7(17-8)6-2-4-10(11,12)5-3-6/h6H,2-5H2,1H3
InChIKeyKBLNSAZRLTUSFR-UHFFFAOYSA-N
XLogP2.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619140) is methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(C2CCC(F)(F)CC2)o1.
What is the InChIKey of methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is KBLNSAZRLTUSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-16-9(15)8-14-13-7(17-8)6-2-4-10(11,12)5-3-6/h6H,2-5H2,1H3.
What are the key properties of methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 246.21 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).