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

C17H20F2N2O3 — CID 170757566

IUPAC3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOCc1cccc(C2CCC(F)(F)CC2)c1-c1noc(=O)[nH]1
InChIInChI=1S/C17H20F2N2O3/c1-2-23-10-12-4-3-5-13(11-6-8-17(18,19)9-7-11)14(12)15-20-16(22)24-21-15/h3-5,11H,2,6-10H2,1H3,(H,20,21,22)
InChIKeyHZCSSRNVNRQLKP-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.86
Rot. Bonds5

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

3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 170757566) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID170757566
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOCc1cccc(C2CCC(F)(F)CC2)c1-c1noc(=O)[nH]1
InChIInChI=1S/C17H20F2N2O3/c1-2-23-10-12-4-3-5-13(11-6-8-17(18,19)9-7-11)14(12)15-20-16(22)24-21-15/h3-5,11H,2,6-10H2,1H3,(H,20,21,22)
InChIKeyHZCSSRNVNRQLKP-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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Related Compounds

2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)-N'-hydrazinylbenzenecarboximidamide;ethane
CID 170757040
3-[2-(4,4-difluorocyclohexyl)-6-(2-methylpropoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 178458224
2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)-N'-hydrazinylbenzenecarboximidamide
CID 170757041
3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one
CID 154659725
3-[3-(phenylmethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 155154201
(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate
CID 156466016
ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate
CID 156750958
3-[2-(methoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136274692
3-[3-(methoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136274695
3-[2-[4-(methoxymethyl)phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 176475089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 170757566) is 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is CCOCc1cccc(C2CCC(F)(F)CC2)c1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HZCSSRNVNRQLKP-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)15-20-16(22)24-21-15/h3-5,11H,2,6-10H2,1H3,(H,20,21,22).
What are the key properties of 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-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 3-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 170757566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).