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

C13H14ClF2N3O2 — CID 103146434

IUPAC4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFC(F)COCCc1noc(CNc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClF2N3O2/c14-9-1-3-10(4-2-9)17-7-13-18-12(19-21-13)5-6-20-8-11(15)16/h1-4,11,17H,5-8H2
InChIKeyXUQBTYSZEWAECG-UHFFFAOYSA-N
MW317.72 g/mol
LogP3.16
Rot. Bonds8

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

4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 103146434) has the molecular formula C13H14ClF2N3O2 and a molecular weight of 317.72 g/mol. Its IUPAC name is 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID103146434
Molecular FormulaC13H14ClF2N3O2
Molecular Weight317.72 g/mol
Exact Mass317.07
IUPAC Name4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFC(F)COCCc1noc(CNc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClF2N3O2/c14-9-1-3-10(4-2-9)17-7-13-18-12(19-21-13)5-6-20-8-11(15)16/h1-4,11,17H,5-8H2
InChIKeyXUQBTYSZEWAECG-UHFFFAOYSA-N
XLogP3.16
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 106814591
4-chloro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65094649
4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79078244
2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211755
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylamino]phenol
CID 102926821
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103145890
4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 103146258
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106527740
1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine
CID 103151068
2-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273848
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 103151056
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 103150951

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 103146434) is 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is FC(F)COCCc1noc(CNc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is XUQBTYSZEWAECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O2/c14-9-1-3-10(4-2-9)17-7-13-18-12(19-21-13)5-6-20-8-11(15)16/h1-4,11,17H,5-8H2.
What are the key properties of 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 317.72 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 103146434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).