2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline

C12H11Cl2F2N3O2 — CID 103146191

IUPAC2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Cl)cc(Cl)cc1-c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H11Cl2F2N3O2/c13-6-3-7(11(17)8(14)4-6)12-18-10(19-21-12)1-2-20-5-9(15)16/h3-4,9H,1-2,5,17H2
InChIKeyPLFLJRBNXZTFQJ-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.45
Rot. Bonds6

About 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline

2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103146191) has the molecular formula C12H11Cl2F2N3O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103146191
Molecular FormulaC12H11Cl2F2N3O2
Molecular Weight338.14 g/mol
Exact Mass337.02
IUPAC Name2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Cl)cc(Cl)cc1-c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H11Cl2F2N3O2/c13-6-3-7(11(17)8(14)4-6)12-18-10(19-21-12)1-2-20-5-9(15)16/h3-4,9H,1-2,5,17H2
InChIKeyPLFLJRBNXZTFQJ-UHFFFAOYSA-N
XLogP3.45
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146345
2,4-dichloro-6-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43331551
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 136842517
2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740580
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
2,4-dichloro-6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701908
[6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 103146171
4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103146434
2,4-dichloro-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985752
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
CID 106814697
(R)-(2-chlorophenyl)-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 107315682
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136842510

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (CID 103146191) is 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1c(Cl)cc(Cl)cc1-c1nc(CCOCC(F)F)no1.
What is the InChIKey of 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PLFLJRBNXZTFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F2N3O2/c13-6-3-7(11(17)8(14)4-6)12-18-10(19-21-12)1-2-20-5-9(15)16/h3-4,9H,1-2,5,17H2.
What are the key properties of 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 338.14 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103146191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).