4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine

C18H16F2N8O — CID 162722696

IUPAC4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(-c2nnnn2Cc2ccc(-c3nnc(C(F)F)o3)cc2)cc1N
InChIInChI=1S/C18H16F2N8O/c1-22-14-7-6-12(8-13(14)21)16-23-26-27-28(16)9-10-2-4-11(5-3-10)17-24-25-18(29-17)15(19)20/h2-8,15,22H,9,21H2,1H3
InChIKeyJVFIIZZNTWQEJF-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.00
Rot. Bonds6

About 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine

4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine (PubChem CID 162722696) has the molecular formula C18H16F2N8O and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine
PubChem CID162722696
Molecular FormulaC18H16F2N8O
Molecular Weight398.38 g/mol
Exact Mass398.14
IUPAC Name4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(-c2nnnn2Cc2ccc(-c3nnc(C(F)F)o3)cc2)cc1N
InChIInChI=1S/C18H16F2N8O/c1-22-14-7-6-12(8-13(14)21)16-23-26-27-28(16)9-10-2-4-11(5-3-10)17-24-25-18(29-17)15(19)20/h2-8,15,22H,9,21H2,1H3
InChIKeyJVFIIZZNTWQEJF-UHFFFAOYSA-N
XLogP3.00
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine (CID 162722696) is 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine is CNc1ccc(-c2nnnn2Cc2ccc(-c3nnc(C(F)F)o3)cc2)cc1N.
What is the InChIKey of 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine?
The InChIKey is JVFIIZZNTWQEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8O/c1-22-14-7-6-12(8-13(14)21)16-23-26-27-28(16)9-10-2-4-11(5-3-10)17-24-25-18(29-17)15(19)20/h2-8,15,22H,9,21H2,1H3.
What are the key properties of 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine?
4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine has a molecular weight of 398.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 162722696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).