methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

C16H22F2N2O3 — CID 165399735

IUPACmethyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(C3CCC(F)(F)CC3)o2)CC1
InChIInChI=1S/C16H22F2N2O3/c1-22-15(21)12-4-2-10(3-5-12)13-19-20-14(23-13)11-6-8-16(17,18)9-7-11/h10-12H,2-9H2,1H3
InChIKeySVYLOESIZRDSIR-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.81
Rot. Bonds3

About methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 165399735) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID165399735
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Namemethyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(C3CCC(F)(F)CC3)o2)CC1
InChIInChI=1S/C16H22F2N2O3/c1-22-15(21)12-4-2-10(3-5-12)13-19-20-14(23-13)11-6-8-16(17,18)9-7-11/h10-12H,2-9H2,1H3
InChIKeySVYLOESIZRDSIR-UHFFFAOYSA-N
XLogP3.81
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (CID 165399735) is methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(C3CCC(F)(F)CC3)o2)CC1.
What is the InChIKey of methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is SVYLOESIZRDSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-22-15(21)12-4-2-10(3-5-12)13-19-20-14(23-13)11-6-8-16(17,18)9-7-11/h10-12H,2-9H2,1H3.
What are the key properties of methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 165399735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).