1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate

C20H16BrF3N2O4 — CID 22279516

IUPAC1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(OC(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C20H16BrF3N2O4/c1-11-17(25-19(27)28-12(2)15-5-3-4-6-16(15)21)18(30-26-11)13-7-9-14(10-8-13)29-20(22,23)24/h3-10,12H,1-2H3,(H,25,27)
InChIKeyXCIXZLSEVLRZGF-UHFFFAOYSA-N
MW485.26 g/mol
LogP6.62
Rot. Bonds5

About 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate

1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 22279516) has the molecular formula C20H16BrF3N2O4 and a molecular weight of 485.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID22279516
Molecular FormulaC20H16BrF3N2O4
Molecular Weight485.26 g/mol
Exact Mass484.02
IUPAC Name1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(OC(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C20H16BrF3N2O4/c1-11-17(25-19(27)28-12(2)15-5-3-4-6-16(15)21)18(30-26-11)13-7-9-14(10-8-13)29-20(22,23)24/h3-10,12H,1-2H3,(H,25,27)
InChIKeyXCIXZLSEVLRZGF-UHFFFAOYSA-N
XLogP6.62
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.26
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate (CID 22279516) is 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(OC(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is XCIXZLSEVLRZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O4/c1-11-17(25-19(27)28-12(2)15-5-3-4-6-16(15)21)18(30-26-11)13-7-9-14(10-8-13)29-20(22,23)24/h3-10,12H,1-2H3,(H,25,27).
What are the key properties of 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate?
1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 485.26 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)ethyl N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 22279516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).