N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide

C18H14BrF3N2O2 — CID 91677593

IUPACN-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C18H14BrF3N2O2/c1-3-24(17(25)18(20,21)22)11-8-10(2)15-14(9-11)23-16(26-15)12-6-4-5-7-13(12)19/h4-9H,3H2,1-2H3
InChIKeyUJMTWBTXXITARD-UHFFFAOYSA-N
MW427.22 g/mol
LogP5.48
Rot. Bonds3

About N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide

N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 91677593) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID91677593
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC NameN-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C18H14BrF3N2O2/c1-3-24(17(25)18(20,21)22)11-8-10(2)15-14(9-11)23-16(26-15)12-6-4-5-7-13(12)19/h4-9H,3H2,1-2H3
InChIKeyUJMTWBTXXITARD-UHFFFAOYSA-N
XLogP5.48
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.22
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 91677651
N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 91677643
N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676814
N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide
CID 91677726
N-ethyl-2,2,2-trifluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 91677723
2,2,2-trifluoro-N-[2-(2-fluorophenyl)-7-methyl-1,3-benzoxazol-5-yl]acetamide
CID 91676679
1-[2-(2-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 29016179
2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674975
7-bromo-5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 51983742
N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide
CID 117004099
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
2-[2-(2-bromophenyl)-5-methyl-1,3-oxazol-4-yl]acetic acid
CID 82219974

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide (CID 91677593) is N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide is CCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3ccccc3Br)nc2c1.
What is the InChIKey of N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is UJMTWBTXXITARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c1-3-24(17(25)18(20,21)22)11-8-10(2)15-14(9-11)23-16(26-15)12-6-4-5-7-13(12)19/h4-9H,3H2,1-2H3.
What are the key properties of N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 427.22 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91677593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).