[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C10H9F2N3O2 — CID 117354407

IUPAC[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1c(-c2noc(CN)n2)ccc(F)c1F
InChIInChI=1S/C10H9F2N3O2/c1-16-9-5(2-3-6(11)8(9)12)10-14-7(4-13)17-15-10/h2-3H,4,13H2,1H3
InChIKeyBSCCIFSVRDOXPJ-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.48
Rot. Bonds3

About [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117354407) has the molecular formula C10H9F2N3O2 and a molecular weight of 241.20 g/mol. Its IUPAC name is [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117354407
Molecular FormulaC10H9F2N3O2
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1c(-c2noc(CN)n2)ccc(F)c1F
InChIInChI=1S/C10H9F2N3O2/c1-16-9-5(2-3-6(11)8(9)12)10-14-7(4-13)17-15-10/h2-3H,4,13H2,1H3
InChIKeyBSCCIFSVRDOXPJ-UHFFFAOYSA-N
XLogP1.48
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
[3-(3-chloro-6-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397354
[3-(3-chloro-2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397358
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-6-methoxyphenol
CID 117350049
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117427190
[3-(2-methoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117338150
[3-(2-fluoro-5-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346147
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 117385228
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117354407) is [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is COc1c(-c2noc(CN)n2)ccc(F)c1F.
What is the InChIKey of [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is BSCCIFSVRDOXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O2/c1-16-9-5(2-3-6(11)8(9)12)10-14-7(4-13)17-15-10/h2-3H,4,13H2,1H3.
What are the key properties of [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 241.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117354407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).