3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline

C12H11F4N3O2 — CID 103473131

IUPAC3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(COCC(F)(F)C(F)F)no2)c1
InChIInChI=1S/C12H11F4N3O2/c13-11(14)12(15,16)6-20-5-9-18-10(21-19-9)7-2-1-3-8(17)4-7/h1-4,11H,5-6,17H2
InChIKeyOXOJLGRRFCELFJ-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.74
Rot. Bonds6

About 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline

3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103473131) has the molecular formula C12H11F4N3O2 and a molecular weight of 305.23 g/mol. Its IUPAC name is 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103473131
Molecular FormulaC12H11F4N3O2
Molecular Weight305.23 g/mol
Exact Mass305.08
IUPAC Name3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(COCC(F)(F)C(F)F)no2)c1
InChIInChI=1S/C12H11F4N3O2/c13-11(14)12(15,16)6-20-5-9-18-10(21-19-9)7-2-1-3-8(17)4-7/h1-4,11H,5-6,17H2
InChIKeyOXOJLGRRFCELFJ-UHFFFAOYSA-N
XLogP2.74
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872390
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66067659
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103472963
4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 103472885
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66142384
[1-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]methanamine
CID 103473159
3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844927
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103473131) is 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(-c2nc(COCC(F)(F)C(F)F)no2)c1.
What is the InChIKey of 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is OXOJLGRRFCELFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O2/c13-11(14)12(15,16)6-20-5-9-18-10(21-19-9)7-2-1-3-8(17)4-7/h1-4,11H,5-6,17H2.
What are the key properties of 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 305.23 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103473131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).