tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate

C16H16BrF3N2O3 — CID 153419377

IUPACtert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(Cc2cccc(Br)c2)o1
InChIInChI=1S/C16H16BrF3N2O3/c1-15(2,3)25-14(23)22-13-21-12(16(18,19)20)11(24-13)8-9-5-4-6-10(17)7-9/h4-7H,8H2,1-3H3,(H,21,22,23)
InChIKeyQYTWRJXGDQSFGZ-UHFFFAOYSA-N
MW421.21 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate

tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate (PubChem CID 153419377) has the molecular formula C16H16BrF3N2O3 and a molecular weight of 421.21 g/mol. Its IUPAC name is tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate
PubChem CID153419377
Molecular FormulaC16H16BrF3N2O3
Molecular Weight421.21 g/mol
Exact Mass420.03
IUPAC Nametert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(Cc2cccc(Br)c2)o1
InChIInChI=1S/C16H16BrF3N2O3/c1-15(2,3)25-14(23)22-13-21-12(16(18,19)20)11(24-13)8-9-5-4-6-10(17)7-9/h4-7H,8H2,1-3H3,(H,21,22,23)
InChIKeyQYTWRJXGDQSFGZ-UHFFFAOYSA-N
XLogP5.39
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.21
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate (CID 153419377) is tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(Cc2cccc(Br)c2)o1.
What is the InChIKey of tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate?
The InChIKey is QYTWRJXGDQSFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O3/c1-15(2,3)25-14(23)22-13-21-12(16(18,19)20)11(24-13)8-9-5-4-6-10(17)7-9/h4-7H,8H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate?
tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate has a molecular weight of 421.21 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate is sourced from PubChem (CID 153419377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).