N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine

C13H8F3N3O2 — CID 23019428

IUPACN-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
SMILESFc1cc(-c2cc(CNc3ccon3)on2)cc(F)c1F
InChIInChI=1S/C13H8F3N3O2/c14-9-3-7(4-10(15)13(9)16)11-5-8(21-18-11)6-17-12-1-2-20-19-12/h1-5H,6H2,(H,17,19)
InChIKeyXRQYADUNLIPSMZ-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.36
Rot. Bonds4

About N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine

N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine (PubChem CID 23019428) has the molecular formula C13H8F3N3O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
PubChem CID23019428
Molecular FormulaC13H8F3N3O2
Molecular Weight295.22 g/mol
Exact Mass295.06
IUPAC NameN-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
SMILESFc1cc(-c2cc(CNc3ccon3)on2)cc(F)c1F
InChIInChI=1S/C13H8F3N3O2/c14-9-3-7(4-10(15)13(9)16)11-5-8(21-18-11)6-17-12-1-2-20-19-12/h1-5H,6H2,(H,17,19)
InChIKeyXRQYADUNLIPSMZ-UHFFFAOYSA-N
XLogP3.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The IUPAC name of N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine (CID 23019428) is N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine.
What is the SMILES notation for N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The canonical SMILES for N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine is Fc1cc(-c2cc(CNc3ccon3)on2)cc(F)c1F.
What is the InChIKey of N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The InChIKey is XRQYADUNLIPSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2/c14-9-3-7(4-10(15)13(9)16)11-5-8(21-18-11)6-17-12-1-2-20-19-12/h1-5H,6H2,(H,17,19).
What are the key properties of N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine has a molecular weight of 295.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 23019428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).