(2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C19H13ClF3NO3 — CID 2881563

IUPAC(2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H13ClF3NO3/c1-11-15(16(24-27-11)13-9-5-6-10-14(13)20)18(25)26-17(19(21,22)23)12-7-3-2-4-8-12/h2-10,17H,1H3
InChIKeyDJHJWHAOZRKTSH-UHFFFAOYSA-N
MW395.76 g/mol
LogP5.76
Rot. Bonds4

About (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2881563) has the molecular formula C19H13ClF3NO3 and a molecular weight of 395.76 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2881563
Molecular FormulaC19H13ClF3NO3
Molecular Weight395.76 g/mol
Exact Mass395.05
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H13ClF3NO3/c1-11-15(16(24-27-11)13-9-5-6-10-14(13)20)18(25)26-17(19(21,22)23)12-7-3-2-4-8-12/h2-10,17H,1H3
InChIKeyDJHJWHAOZRKTSH-UHFFFAOYSA-N
XLogP5.76
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.76
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2881563) is (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is DJHJWHAOZRKTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO3/c1-11-15(16(24-27-11)13-9-5-6-10-14(13)20)18(25)26-17(19(21,22)23)12-7-3-2-4-8-12/h2-10,17H,1H3.
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 395.76 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2881563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).