1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine

C18H16F2N4O4 — CID 47551172

IUPAC1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
SMILESCN(Cc1cccc(OC(F)F)c1)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H16F2N4O4/c1-23(10-12-3-2-4-15(9-12)27-18(19)20)11-16-21-22-17(28-16)13-5-7-14(8-6-13)24(25)26/h2-9,18H,10-11H2,1H3
InChIKeyXBCHMMMCDOEONE-UHFFFAOYSA-N
MW390.35 g/mol
LogP3.88
Rot. Bonds8

About 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine

1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine (PubChem CID 47551172) has the molecular formula C18H16F2N4O4 and a molecular weight of 390.35 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
PubChem CID47551172
Molecular FormulaC18H16F2N4O4
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
SMILESCN(Cc1cccc(OC(F)F)c1)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H16F2N4O4/c1-23(10-12-3-2-4-15(9-12)27-18(19)20)11-16-21-22-17(28-16)13-5-7-14(8-6-13)24(25)26/h2-9,18H,10-11H2,1H3
InChIKeyXBCHMMMCDOEONE-UHFFFAOYSA-N
XLogP3.88
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine (CID 47551172) is 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine is CN(Cc1cccc(OC(F)F)c1)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The InChIKey is XBCHMMMCDOEONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O4/c1-23(10-12-3-2-4-15(9-12)27-18(19)20)11-16-21-22-17(28-16)13-5-7-14(8-6-13)24(25)26/h2-9,18H,10-11H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine?
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine has a molecular weight of 390.35 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 47551172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).