[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine

C11H10F3N3O — CID 117395718

IUPAC[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(F)(F)c1ccc(F)c(-c2noc(CN)n2)c1
InChIInChI=1S/C11H10F3N3O/c1-11(13,14)6-2-3-8(12)7(4-6)10-16-9(5-15)18-17-10/h2-4H,5,15H2,1H3
InChIKeyRQUJUGSLPQQIIL-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.45
Rot. Bonds3

About [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117395718) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117395718
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(F)(F)c1ccc(F)c(-c2noc(CN)n2)c1
InChIInChI=1S/C11H10F3N3O/c1-11(13,14)6-2-3-8(12)7(4-6)10-16-9(5-15)18-17-10/h2-4H,5,15H2,1H3
InChIKeyRQUJUGSLPQQIIL-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117395718) is [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine is CC(F)(F)c1ccc(F)c(-c2noc(CN)n2)c1.
What is the InChIKey of [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is RQUJUGSLPQQIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-11(13,14)6-2-3-8(12)7(4-6)10-16-9(5-15)18-17-10/h2-4H,5,15H2,1H3.
What are the key properties of [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 257.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117395718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).