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

C10H7F4N3O — CID 61392899

IUPAC2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(CC(F)(F)F)no2)ccc1F
InChIInChI=1S/C10H7F4N3O/c11-6-2-1-5(3-7(6)15)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2
InChIKeyYGBMDBOQPBFNIN-UHFFFAOYSA-N
MW261.18 g/mol
LogP2.56
Rot. Bonds2

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

2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 61392899) has the molecular formula C10H7F4N3O and a molecular weight of 261.18 g/mol. Its IUPAC name is 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID61392899
Molecular FormulaC10H7F4N3O
Molecular Weight261.18 g/mol
Exact Mass261.05
IUPAC Name2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(CC(F)(F)F)no2)ccc1F
InChIInChI=1S/C10H7F4N3O/c11-6-2-1-5(3-7(6)15)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2
InChIKeyYGBMDBOQPBFNIN-UHFFFAOYSA-N
XLogP2.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 52.56
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-fluoro-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79953704
5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 79078355
2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 61392809
[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 61392982
2-fluoro-5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60837259
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 60836564
2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954570
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
2-fluoro-5-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79719610
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336064
2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954732
[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 63211461

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 61392899) is 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(CC(F)(F)F)no2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is YGBMDBOQPBFNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3O/c11-6-2-1-5(3-7(6)15)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2.
What are the key properties of 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 261.18 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 61392899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).