[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine

C9H4F5N3O — CID 83403632

IUPAC[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2c(F)c(F)c(F)c(F)c2F)no1
InChIInChI=1S/C9H4F5N3O/c10-4-3(9-16-2(1-15)18-17-9)5(11)7(13)8(14)6(4)12/h1,15H2
InChIKeyMFTWJWXIAMMSAD-UHFFFAOYSA-N
MW265.14 g/mol
LogP1.89
Rot. Bonds2

About [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 83403632) has the molecular formula C9H4F5N3O and a molecular weight of 265.14 g/mol. Its IUPAC name is [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID83403632
Molecular FormulaC9H4F5N3O
Molecular Weight265.14 g/mol
Exact Mass265.03
IUPAC Name[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2c(F)c(F)c(F)c(F)c2F)no1
InChIInChI=1S/C9H4F5N3O/c10-4-3(9-16-2(1-15)18-17-9)5(11)7(13)8(14)6(4)12/h1,15H2
InChIKeyMFTWJWXIAMMSAD-UHFFFAOYSA-N
XLogP1.89
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117350136
[3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117451291
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol
CID 136966499
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol
CID 136968528
[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008074
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol
CID 136968527
[3-(2-chloro-3-fluoro-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117356000
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-5-fluorobenzene-1,2-diol
CID 136966498
[3-(5,7-difluoro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117380348
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-fluorophenol
CID 136968319
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
CID 137011460
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
CID 117425975

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 83403632) is [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2c(F)c(F)c(F)c(F)c2F)no1.
What is the InChIKey of [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is MFTWJWXIAMMSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3O/c10-4-3(9-16-2(1-15)18-17-9)5(11)7(13)8(14)6(4)12/h1,15H2.
What are the key properties of [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 265.14 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 83403632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).