1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

C14H16F2N4O5 — CID 120868762

IUPAC1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C14H16F2N4O5/c1-7(17-2)4-12-18-13(25-19-12)8-5-10(23-3)11(24-14(15)16)6-9(8)20(21)22/h5-7,14,17H,4H2,1-3H3
InChIKeyVYZDGMWPBPCBCS-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.41
Rot. Bonds8

About 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120868762) has the molecular formula C14H16F2N4O5 and a molecular weight of 358.30 g/mol. Its IUPAC name is 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120868762
Molecular FormulaC14H16F2N4O5
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C14H16F2N4O5/c1-7(17-2)4-12-18-13(25-19-12)8-5-10(23-3)11(24-14(15)16)6-9(8)20(21)22/h5-7,14,17H,4H2,1-3H3
InChIKeyVYZDGMWPBPCBCS-UHFFFAOYSA-N
XLogP2.41
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
CID 120866008
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
1-[5-(5-fluoro-3-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868947
1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868448
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866559
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
N-methyl-1-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867072
1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107122762
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867542
1-[5-(5-ethoxy-4-methoxy-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853176
2-methoxy-N-methyl-5-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120867400

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120868762) is 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(-c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is VYZDGMWPBPCBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O5/c1-7(17-2)4-12-18-13(25-19-12)8-5-10(23-3)11(24-14(15)16)6-9(8)20(21)22/h5-7,14,17H,4H2,1-3H3.
What are the key properties of 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 358.30 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120868762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).