4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid

C14H17F3N2O4 — CID 165399780

IUPAC4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)23-10-5-9(6-10)12-19-18-11(22-12)7-1-3-8(4-2-7)13(20)21/h7-10H,1-6H2,(H,20,21)
InChIKeyDORQVMGJTSKIJD-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.21
Rot. Bonds4

About 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 165399780) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID165399780
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)23-10-5-9(6-10)12-19-18-11(22-12)7-1-3-8(4-2-7)13(20)21/h7-10H,1-6H2,(H,20,21)
InChIKeyDORQVMGJTSKIJD-UHFFFAOYSA-N
XLogP3.21
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 165399780) is 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1.
What is the InChIKey of 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DORQVMGJTSKIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c15-14(16,17)23-10-5-9(6-10)12-19-18-11(22-12)7-1-3-8(4-2-7)13(20)21/h7-10H,1-6H2,(H,20,21).
What are the key properties of 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 334.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 165399780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).