2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol

C17H11F4N7O2 — CID 162722246

IUPAC2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol
SMILESNc1cc(-c2nnn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)n2)ccc1O
InChIInChI=1S/C17H11F4N7O2/c18-10-3-8(16-24-25-17(30-16)14(20)21)4-11(19)9(10)6-28-26-15(23-27-28)7-1-2-13(29)12(22)5-7/h1-5,14,29H,6,22H2
InChIKeyKBCDHJASYXJZIF-UHFFFAOYSA-N
MW421.31 g/mol
LogP2.94
Rot. Bonds5

About 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol

2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol (PubChem CID 162722246) has the molecular formula C17H11F4N7O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol
PubChem CID162722246
Molecular FormulaC17H11F4N7O2
Molecular Weight421.31 g/mol
Exact Mass421.09
IUPAC Name2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol
SMILESNc1cc(-c2nnn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)n2)ccc1O
InChIInChI=1S/C17H11F4N7O2/c18-10-3-8(16-24-25-17(30-16)14(20)21)4-11(19)9(10)6-28-26-15(23-27-28)7-1-2-13(29)12(22)5-7/h1-5,14,29H,6,22H2
InChIKeyKBCDHJASYXJZIF-UHFFFAOYSA-N
XLogP2.94
TPSA128.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol?
The IUPAC name of 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol (CID 162722246) is 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol.
What is the SMILES notation for 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol?
The canonical SMILES for 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol is Nc1cc(-c2nnn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)n2)ccc1O.
What is the InChIKey of 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol?
The InChIKey is KBCDHJASYXJZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N7O2/c18-10-3-8(16-24-25-17(30-16)14(20)21)4-11(19)9(10)6-28-26-15(23-27-28)7-1-2-13(29)12(22)5-7/h1-5,14,29H,6,22H2.
What are the key properties of 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol?
2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol has a molecular weight of 421.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenol is sourced from PubChem (CID 162722246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).