5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile

C18H11BrF2N6O2 — CID 118452681

IUPAC5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile
SMILESN#Cc1cc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Br)ccc1OC(F)F
InChIInChI=1S/C18H11BrF2N6O2/c19-13-4-9-5-16(17-24-26-27-25-17)28-15(9)6-11(13)8-23-12-1-2-14(29-18(20)21)10(3-12)7-22/h1-6,18,23H,8H2,(H,24,25,26,27)
InChIKeyFWKJSIHGYVVKLC-UHFFFAOYSA-N
MW461.23 g/mol
LogP4.46
Rot. Bonds6

About 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile

5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile (PubChem CID 118452681) has the molecular formula C18H11BrF2N6O2 and a molecular weight of 461.23 g/mol. Its IUPAC name is 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile
PubChem CID118452681
Molecular FormulaC18H11BrF2N6O2
Molecular Weight461.23 g/mol
Exact Mass460.01
IUPAC Name5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile
SMILESN#Cc1cc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Br)ccc1OC(F)F
InChIInChI=1S/C18H11BrF2N6O2/c19-13-4-9-5-16(17-24-26-27-25-17)28-15(9)6-11(13)8-23-12-1-2-14(29-18(20)21)10(3-12)7-22/h1-6,18,23H,8H2,(H,24,25,26,27)
InChIKeyFWKJSIHGYVVKLC-UHFFFAOYSA-N
XLogP4.46
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile?
The IUPAC name of 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile (CID 118452681) is 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile?
The canonical SMILES for 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile is N#Cc1cc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Br)ccc1OC(F)F.
What is the InChIKey of 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile?
The InChIKey is FWKJSIHGYVVKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF2N6O2/c19-13-4-9-5-16(17-24-26-27-25-17)28-15(9)6-11(13)8-23-12-1-2-14(29-18(20)21)10(3-12)7-22/h1-6,18,23H,8H2,(H,24,25,26,27).
What are the key properties of 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile?
5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile has a molecular weight of 461.23 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 118452681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).