5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole

C18H14BrFN4O2 — CID 159473295

IUPAC5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole
SMILESCOc1c(F)cc(CCc2ccc3cc(-c4nn[nH]n4)oc3c2)cc1Br
InChIInChI=1S/C18H14BrFN4O2/c1-25-17-13(19)6-11(7-14(17)20)3-2-10-4-5-12-9-16(26-15(12)8-10)18-21-23-24-22-18/h4-9H,2-3H2,1H3,(H,21,22,23,24)
InChIKeyLWBIYHPBRPJGHP-UHFFFAOYSA-N
MW417.24 g/mol
LogP4.31
Rot. Bonds5

About 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole

5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole (PubChem CID 159473295) has the molecular formula C18H14BrFN4O2 and a molecular weight of 417.24 g/mol. Its IUPAC name is 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole
PubChem CID159473295
Molecular FormulaC18H14BrFN4O2
Molecular Weight417.24 g/mol
Exact Mass416.03
IUPAC Name5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole
SMILESCOc1c(F)cc(CCc2ccc3cc(-c4nn[nH]n4)oc3c2)cc1Br
InChIInChI=1S/C18H14BrFN4O2/c1-25-17-13(19)6-11(7-14(17)20)3-2-10-4-5-12-9-16(26-15(12)8-10)18-21-23-24-22-18/h4-9H,2-3H2,1H3,(H,21,22,23,24)
InChIKeyLWBIYHPBRPJGHP-UHFFFAOYSA-N
XLogP4.31
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol
CID 159253506
3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine
CID 123659185
1-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-2-(3,4,5-trichlorophenyl)hydrazine
CID 118452587
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
6-chloro-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-5-(trifluoromethyl)pyridin-3-amine
CID 118452445
5-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-tetrazole
CID 132591898
2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform
CID 158690519
5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile
CID 118452681
1-[(3-bromo-5-fluoro-4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 117437506
4-chloro-3-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452539
3-chloro-4-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452471
3-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylpropan-1-amine
CID 83904412

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole?
The IUPAC name of 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole (CID 159473295) is 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole is COc1c(F)cc(CCc2ccc3cc(-c4nn[nH]n4)oc3c2)cc1Br.
What is the InChIKey of 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole?
The InChIKey is LWBIYHPBRPJGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O2/c1-25-17-13(19)6-11(7-14(17)20)3-2-10-4-5-12-9-16(26-15(12)8-10)18-21-23-24-22-18/h4-9H,2-3H2,1H3,(H,21,22,23,24).
What are the key properties of 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole?
5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole has a molecular weight of 417.24 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole is sourced from PubChem (CID 159473295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).