N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine

C13H13F3N2O — CID 79756753

IUPACN-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine
SMILESCCNC(C)c1ncc(-c2ccc(F)c(F)c2F)o1
InChIInChI=1S/C13H13F3N2O/c1-3-17-7(2)13-18-6-10(19-13)8-4-5-9(14)12(16)11(8)15/h4-7,17H,3H2,1-2H3
InChIKeyHQRZNBSCMWYHDR-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.43
Rot. Bonds4

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

N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine (PubChem CID 79756753) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine
PubChem CID79756753
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC NameN-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine
SMILESCCNC(C)c1ncc(-c2ccc(F)c(F)c2F)o1
InChIInChI=1S/C13H13F3N2O/c1-3-17-7(2)13-18-6-10(19-13)8-4-5-9(14)12(16)11(8)15/h4-7,17H,3H2,1-2H3
InChIKeyHQRZNBSCMWYHDR-UHFFFAOYSA-N
XLogP3.43
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine?
The IUPAC name of N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine (CID 79756753) is N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine is CCNC(C)c1ncc(-c2ccc(F)c(F)c2F)o1.
What is the InChIKey of N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine?
The InChIKey is HQRZNBSCMWYHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-3-17-7(2)13-18-6-10(19-13)8-4-5-9(14)12(16)11(8)15/h4-7,17H,3H2,1-2H3.
What are the key properties of N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine?
N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine has a molecular weight of 270.25 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]ethanamine is sourced from PubChem (CID 79756753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).