3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate

C18H15F6NO3 — CID 10873219

IUPAC3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate
SMILESC/C(=C\c1ccccc1)c1nc(CCCOC(=O)C(F)(F)F)c(C(F)(F)F)o1
InChIInChI=1S/C18H15F6NO3/c1-11(10-12-6-3-2-4-7-12)15-25-13(14(28-15)17(19,20)21)8-5-9-27-16(26)18(22,23)24/h2-4,6-7,10H,5,8-9H2,1H3/b11-10+
InChIKeyDVXYPJPNGXMXHJ-ZHACJKMWSA-N
MW407.31 g/mol
LogP5.29
Rot. Bonds6

About 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate

3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate (PubChem CID 10873219) has the molecular formula C18H15F6NO3 and a molecular weight of 407.31 g/mol. Its IUPAC name is 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate
PubChem CID10873219
Molecular FormulaC18H15F6NO3
Molecular Weight407.31 g/mol
Exact Mass407.10
IUPAC Name3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate
SMILESC/C(=C\c1ccccc1)c1nc(CCCOC(=O)C(F)(F)F)c(C(F)(F)F)o1
InChIInChI=1S/C18H15F6NO3/c1-11(10-12-6-3-2-4-7-12)15-25-13(14(28-15)17(19,20)21)8-5-9-27-16(26)18(22,23)24/h2-4,6-7,10H,5,8-9H2,1H3/b11-10+
InChIKeyDVXYPJPNGXMXHJ-ZHACJKMWSA-N
XLogP5.29
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate (CID 10873219) is 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate is C/C(=C\c1ccccc1)c1nc(CCCOC(=O)C(F)(F)F)c(C(F)(F)F)o1.
What is the InChIKey of 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate?
The InChIKey is DVXYPJPNGXMXHJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15F6NO3/c1-11(10-12-6-3-2-4-7-12)15-25-13(14(28-15)17(19,20)21)8-5-9-27-16(26)18(22,23)24/h2-4,6-7,10H,5,8-9H2,1H3/b11-10+.
What are the key properties of 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate?
3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate has a molecular weight of 407.31 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-1-phenylprop-1-en-2-yl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 10873219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).