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

C19H16BrFN2O3 — CID 22279517

IUPAC1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2cccc(F)c2)c1NC(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C19H16BrFN2O3/c1-11-17(18(26-23-11)13-6-5-7-14(21)10-13)22-19(24)25-12(2)15-8-3-4-9-16(15)20/h3-10,12H,1-2H3,(H,22,24)
InChIKeyCXJDOGQMETVWST-UHFFFAOYSA-N
MW419.25 g/mol
LogP5.86
Rot. Bonds4

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

1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 22279517) has the molecular formula C19H16BrFN2O3 and a molecular weight of 419.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID22279517
Molecular FormulaC19H16BrFN2O3
Molecular Weight419.25 g/mol
Exact Mass418.03
IUPAC Name1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2cccc(F)c2)c1NC(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C19H16BrFN2O3/c1-11-17(18(26-23-11)13-6-5-7-14(21)10-13)22-19(24)25-12(2)15-8-3-4-9-16(15)20/h3-10,12H,1-2H3,(H,22,24)
InChIKeyCXJDOGQMETVWST-UHFFFAOYSA-N
XLogP5.86
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.25
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 22279517) is 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2cccc(F)c2)c1NC(=O)OC(C)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is CXJDOGQMETVWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O3/c1-11-17(18(26-23-11)13-6-5-7-14(21)10-13)22-19(24)25-12(2)15-8-3-4-9-16(15)20/h3-10,12H,1-2H3,(H,22,24).
What are the key properties of 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 419.25 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)ethyl N-[5-(3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 22279517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).