5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C17H20F2N2O3 — CID 170757483

IUPAC5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCOCc1cccc(C2CCC(F)(F)CC2)c1-c1n[nH]c(=O)o1
InChIInChI=1S/C17H20F2N2O3/c1-2-23-10-12-4-3-5-13(11-6-8-17(18,19)9-7-11)14(12)15-20-21-16(22)24-15/h3-5,11H,2,6-10H2,1H3,(H,21,22)
InChIKeyIASFOFHDNYBYRE-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.86
Rot. Bonds5

About 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 170757483) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID170757483
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCOCc1cccc(C2CCC(F)(F)CC2)c1-c1n[nH]c(=O)o1
InChIInChI=1S/C17H20F2N2O3/c1-2-23-10-12-4-3-5-13(11-6-8-17(18,19)9-7-11)14(12)15-20-21-16(22)24-15/h3-5,11H,2,6-10H2,1H3,(H,21,22)
InChIKeyIASFOFHDNYBYRE-UHFFFAOYSA-N
XLogP3.86
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 170757483) is 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is CCOCc1cccc(C2CCC(F)(F)CC2)c1-c1n[nH]c(=O)o1.
What is the InChIKey of 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is IASFOFHDNYBYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-2-23-10-12-4-3-5-13(11-6-8-17(18,19)9-7-11)14(12)15-20-21-16(22)24-15/h3-5,11H,2,6-10H2,1H3,(H,21,22).
What are the key properties of 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 338.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 170757483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).