4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline

C12H11F3IN3O2 — CID 103146034

IUPAC4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(I)cc1-c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H11F3IN3O2/c13-12(14,15)6-20-4-3-10-18-11(21-19-10)8-5-7(16)1-2-9(8)17/h1-2,5H,3-4,6,17H2
InChIKeyDCWDKUIFXMQMSM-UHFFFAOYSA-N
MW413.14 g/mol
LogP3.04
Rot. Bonds5

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

4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103146034) has the molecular formula C12H11F3IN3O2 and a molecular weight of 413.14 g/mol. Its IUPAC name is 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103146034
Molecular FormulaC12H11F3IN3O2
Molecular Weight413.14 g/mol
Exact Mass412.98
IUPAC Name4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(I)cc1-c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H11F3IN3O2/c13-12(14,15)6-20-4-3-10-18-11(21-19-10)8-5-7(16)1-2-9(8)17/h1-2,5H,3-4,6,17H2
InChIKeyDCWDKUIFXMQMSM-UHFFFAOYSA-N
XLogP3.04
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.14
LogP ≤ 53.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 63889986
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472687
3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146120
2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 103151094
5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707056
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
CID 66270093
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
CID 106814697
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
CID 115345312
5-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103472509
4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63111122
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (CID 103146034) is 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(I)cc1-c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DCWDKUIFXMQMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3IN3O2/c13-12(14,15)6-20-4-3-10-18-11(21-19-10)8-5-7(16)1-2-9(8)17/h1-2,5H,3-4,6,17H2.
What are the key properties of 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 413.14 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103146034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).