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

C13H17F3N2O3 — CID 66677958

IUPACmethyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(CCC(F)(F)F)o2)CC1
InChIInChI=1S/C13H17F3N2O3/c1-20-12(19)9-4-2-8(3-5-9)11-18-17-10(21-11)6-7-13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyXLMKHJZCLVXLQD-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.01
Rot. Bonds4

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

methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 66677958) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID66677958
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Namemethyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(CCC(F)(F)F)o2)CC1
InChIInChI=1S/C13H17F3N2O3/c1-20-12(19)9-4-2-8(3-5-9)11-18-17-10(21-11)6-7-13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyXLMKHJZCLVXLQD-UHFFFAOYSA-N
XLogP3.01
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (CID 66677958) is methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(CCC(F)(F)F)o2)CC1.
What is the InChIKey of methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is XLMKHJZCLVXLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-20-12(19)9-4-2-8(3-5-9)11-18-17-10(21-11)6-7-13(14,15)16/h8-9H,2-7H2,1H3.
What are the key properties of methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66677958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).