5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole

C13H13ClF2N2O2 — CID 103145864

IUPAC5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)COCCc1noc(C(Cl)c2ccccc2)n1
InChIInChI=1S/C13H13ClF2N2O2/c14-12(9-4-2-1-3-5-9)13-17-11(18-20-13)6-7-19-8-10(15)16/h1-5,10,12H,6-8H2
InChIKeyJTIXLNDKESAXDO-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.22
Rot. Bonds7

About 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole

5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 103145864) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
PubChem CID103145864
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)COCCc1noc(C(Cl)c2ccccc2)n1
InChIInChI=1S/C13H13ClF2N2O2/c14-12(9-4-2-1-3-5-9)13-17-11(18-20-13)6-7-19-8-10(15)16/h1-5,10,12H,6-8H2
InChIKeyJTIXLNDKESAXDO-UHFFFAOYSA-N
XLogP3.22
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(R)-(2-chlorophenyl)-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 107315682
5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103150936
5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134538
1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 103146221
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 103150940
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 103151066
2-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273848
3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
CID 62828779
3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146345
5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
CID 43150191
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 103212002

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole (CID 103145864) is 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole is FC(F)COCCc1noc(C(Cl)c2ccccc2)n1.
What is the InChIKey of 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is JTIXLNDKESAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c14-12(9-4-2-1-3-5-9)13-17-11(18-20-13)6-7-19-8-10(15)16/h1-5,10,12H,6-8H2.
What are the key properties of 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 302.71 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103145864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).