N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide

C18H14BrF3N2O3 — CID 91676814

IUPACN-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCOc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)cc(C)c3o2)cc1Br
InChIInChI=1S/C18H14BrF3N2O3/c1-9-6-11(24(2)17(25)18(20,21)22)8-13-15(9)27-16(23-13)10-4-5-14(26-3)12(19)7-10/h4-8H,1-3H3
InChIKeyFLNPGXCVJGTCRW-UHFFFAOYSA-N
MW443.22 g/mol
LogP5.10
Rot. Bonds3

About N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide

N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 91676814) has the molecular formula C18H14BrF3N2O3 and a molecular weight of 443.22 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID91676814
Molecular FormulaC18H14BrF3N2O3
Molecular Weight443.22 g/mol
Exact Mass442.01
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCOc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)cc(C)c3o2)cc1Br
InChIInChI=1S/C18H14BrF3N2O3/c1-9-6-11(24(2)17(25)18(20,21)22)8-13-15(9)27-16(23-13)10-4-5-14(26-3)12(19)7-10/h4-8H,1-3H3
InChIKeyFLNPGXCVJGTCRW-UHFFFAOYSA-N
XLogP5.10
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.22
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide (CID 91676814) is N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide is COc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)cc(C)c3o2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is FLNPGXCVJGTCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O3/c1-9-6-11(24(2)17(25)18(20,21)22)8-13-15(9)27-16(23-13)10-4-5-14(26-3)12(19)7-10/h4-8H,1-3H3.
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 443.22 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 91676814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).