[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine

C11H10F3N3O — CID 61392982

IUPAC[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc(CC(F)(F)F)no2)cc1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)5-9-16-10(18-17-9)8-3-1-7(6-15)2-4-8/h1-4H,5-6,15H2
InChIKeyFXTNUTJDNTWVEK-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.30
Rot. Bonds3

About [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine

[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine (PubChem CID 61392982) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
PubChem CID61392982
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc(CC(F)(F)F)no2)cc1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)5-9-16-10(18-17-9)8-3-1-7(6-15)2-4-8/h1-4H,5-6,15H2
InChIKeyFXTNUTJDNTWVEK-UHFFFAOYSA-N
XLogP2.30
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 61392809
2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61392899
[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323759
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 65137321
[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 61392905
N-phenyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 166213399
[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 106484747
2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82830185
2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 82007703
[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 62716479
2-[3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63892975

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The IUPAC name of [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine (CID 61392982) is [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine is NCc1ccc(-c2nc(CC(F)(F)F)no2)cc1.
What is the InChIKey of [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The InChIKey is FXTNUTJDNTWVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c12-11(13,14)5-9-16-10(18-17-9)8-3-1-7(6-15)2-4-8/h1-4H,5-6,15H2.
What are the key properties of [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine has a molecular weight of 257.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine is sourced from PubChem (CID 61392982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).