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

C12H12ClF2N3O2 — CID 103146345

IUPAC3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H12ClF2N3O2/c13-7-2-1-3-8(16)11(7)12-17-10(18-20-12)4-5-19-6-9(14)15/h1-3,9H,4-6,16H2
InChIKeyODWPZYDGJLPMDU-UHFFFAOYSA-N
MW303.70 g/mol
LogP2.80
Rot. Bonds6

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

3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103146345) has the molecular formula C12H12ClF2N3O2 and a molecular weight of 303.70 g/mol. Its IUPAC name is 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103146345
Molecular FormulaC12H12ClF2N3O2
Molecular Weight303.70 g/mol
Exact Mass303.06
IUPAC Name3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H12ClF2N3O2/c13-7-2-1-3-8(16)11(7)12-17-10(18-20-12)4-5-19-6-9(14)15/h1-3,9H,4-6,16H2
InChIKeyODWPZYDGJLPMDU-UHFFFAOYSA-N
XLogP2.80
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 52.80
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

2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146191
2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
CID 79405198
(R)-(2-chlorophenyl)-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 107315682
2-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273848
[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324775
[6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 103146171
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634394
3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63724127
3-chloro-2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741046
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146492
4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 103146258

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (CID 103146345) is 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(Cl)c1-c1nc(CCOCC(F)F)no1.
What is the InChIKey of 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ODWPZYDGJLPMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O2/c13-7-2-1-3-8(16)11(7)12-17-10(18-20-12)4-5-19-6-9(14)15/h1-3,9H,4-6,16H2.
What are the key properties of 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 303.70 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103146345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).