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

C12H12F3N3O2 — CID 103472421

IUPACphenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNC(c1ccccc1)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)7-19-6-9-17-11(20-18-9)10(16)8-4-2-1-3-5-8/h1-5,10H,6-7,16H2
InChIKeySBERMFPAHKFBRA-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.20
Rot. Bonds5

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

phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 103472421) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Namephenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID103472421
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Namephenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNC(c1ccccc1)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)7-19-6-9-17-11(20-18-9)10(16)8-4-2-1-3-5-8/h1-5,10H,6-7,16H2
InChIKeySBERMFPAHKFBRA-UHFFFAOYSA-N
XLogP2.20
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103472815
1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104952588
(R)-(3-benzyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine
CID 29272835
(3-ethyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine;hydrochloride
CID 146064560
3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 103476792
(R)-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898781
3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103472728
2-methoxy-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 114144549
phenyl-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 62551887
(S)-phenyl-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 104898633
phenyl-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 63844917
(S)-phenyl-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 28538355

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 103472421) is phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine is NC(c1ccccc1)c1nc(COCC(F)(F)F)no1.
What is the InChIKey of phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is SBERMFPAHKFBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)7-19-6-9-17-11(20-18-9)10(16)8-4-2-1-3-5-8/h1-5,10H,6-7,16H2.
What are the key properties of phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine?
phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 287.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 103472421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).