4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide

C17H10Br2F3NO4 — CID 11489070

IUPAC4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide
SMILESCN(C(=O)c1coc2cc(Br)c(O)c(Br)c12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H10Br2F3NO4/c1-23(8-2-4-9(5-3-8)27-17(20,21)22)16(25)10-7-26-12-6-11(18)15(24)14(19)13(10)12/h2-7,24H,1H3
InChIKeyLFEPAXXJKURGGS-UHFFFAOYSA-N
MW509.07 g/mol
LogP5.84
Rot. Bonds3

About 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide

4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 11489070) has the molecular formula C17H10Br2F3NO4 and a molecular weight of 509.07 g/mol. Its IUPAC name is 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide
PubChem CID11489070
Molecular FormulaC17H10Br2F3NO4
Molecular Weight509.07 g/mol
Exact Mass506.89
IUPAC Name4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide
SMILESCN(C(=O)c1coc2cc(Br)c(O)c(Br)c12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H10Br2F3NO4/c1-23(8-2-4-9(5-3-8)27-17(20,21)22)16(25)10-7-26-12-6-11(18)15(24)14(19)13(10)12/h2-7,24H,1H3
InChIKeyLFEPAXXJKURGGS-UHFFFAOYSA-N
XLogP5.84
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione
CID 127050507
5-bromo-2-hydroxy-N-(4-methoxyphenyl)-N-methylbenzamide
CID 107729726
N-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1261087
N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
CID 145347468
4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid
CID 126645301
N-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 707453
2-bromo-4-fluoro-N-(4-fluorophenyl)-N-methylbenzamide
CID 61063397
5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1045750
5-[(4-methoxyphenyl)-methylcarbamoyl]furan-3-carboxylic acid
CID 104607461
2-bromo-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 170794904
2-bromo-4-fluoro-N-(4-hydroxyphenyl)-N-methylbenzamide
CID 28739035
(3Z)-4-N-methyl-4-N-[4-(trifluoromethoxy)phenyl]penta-1,3-diene-2,4-diamine;propane
CID 176922237

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide (CID 11489070) is 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide is CN(C(=O)c1coc2cc(Br)c(O)c(Br)c12)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is LFEPAXXJKURGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2F3NO4/c1-23(8-2-4-9(5-3-8)27-17(20,21)22)16(25)10-7-26-12-6-11(18)15(24)14(19)13(10)12/h2-7,24H,1H3.
What are the key properties of 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide?
4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 509.07 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-5-hydroxy-N-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 11489070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).