4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline

C14H17F2N3O2 — CID 116704070

IUPAC4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2cc(F)c(F)cc2N)n1)C(C)(C)C
InChIInChI=1S/C14H17F2N3O2/c1-14(2,3)11(20-4)12-18-13(21-19-12)7-5-8(15)9(16)6-10(7)17/h5-6,11H,17H2,1-4H3
InChIKeyUTJNYBWHCKKABK-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.33
Rot. Bonds3

About 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline

4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116704070) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116704070
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2cc(F)c(F)cc2N)n1)C(C)(C)C
InChIInChI=1S/C14H17F2N3O2/c1-14(2,3)11(20-4)12-18-13(21-19-12)7-5-8(15)9(16)6-10(7)17/h5-6,11H,17H2,1-4H3
InChIKeyUTJNYBWHCKKABK-UHFFFAOYSA-N
XLogP3.33
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702940
5-chloro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965291
5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198
4-chloro-3-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503458
4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885803
2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 116704069
5-fluoro-2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79613649
4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79955016
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136751733
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
CID 106814697
4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62865373
4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704233

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116704070) is 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline is COC(c1noc(-c2cc(F)c(F)cc2N)n1)C(C)(C)C.
What is the InChIKey of 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is UTJNYBWHCKKABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-14(2,3)11(20-4)12-18-13(21-19-12)7-5-8(15)9(16)6-10(7)17/h5-6,11H,17H2,1-4H3.
What are the key properties of 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 297.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116704070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).