2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline

C14H8F3N3O — CID 81497947

IUPAC2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
SMILESNc1c(F)cccc1-c1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C14H8F3N3O/c15-9-5-4-7(6-11(9)17)13-19-14(21-20-13)8-2-1-3-10(16)12(8)18/h1-6H,18H2
InChIKeyWZCHNNLMILBZNY-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.40
Rot. Bonds2

About 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline

2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline (PubChem CID 81497947) has the molecular formula C14H8F3N3O and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
PubChem CID81497947
Molecular FormulaC14H8F3N3O
Molecular Weight291.23 g/mol
Exact Mass291.06
IUPAC Name2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
SMILESNc1c(F)cccc1-c1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C14H8F3N3O/c15-9-5-4-7(6-11(9)17)13-19-14(21-20-13)8-2-1-3-10(16)12(8)18/h1-6H,18H2
InChIKeyWZCHNNLMILBZNY-UHFFFAOYSA-N
XLogP3.40
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 60930451
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
2-amino-6-[3-(3-fluoro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136810050
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63259948
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43514855
2-fluoro-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115528928
3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 79755139
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339
2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63113341
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81498941

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The IUPAC name of 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline (CID 81497947) is 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline is Nc1c(F)cccc1-c1nc(-c2ccc(F)c(F)c2)no1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The InChIKey is WZCHNNLMILBZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O/c15-9-5-4-7(6-11(9)17)13-19-14(21-20-13)8-2-1-3-10(16)12(8)18/h1-6H,18H2.
What are the key properties of 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline has a molecular weight of 291.23 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline is sourced from PubChem (CID 81497947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).