1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C18H16F2N4O3 — CID 55828507

IUPAC1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCC(c1cc(F)ccc1F)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C18H16F2N4O3/c1-11(15-9-13(19)6-7-16(15)20)23(2)10-17-21-18(22-27-17)12-4-3-5-14(8-12)24(25)26/h3-9,11H,10H2,1-2H3
InChIKeyOEHXTUORRIMNJO-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.12
Rot. Bonds6

About 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 55828507) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID55828507
Molecular FormulaC18H16F2N4O3
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCC(c1cc(F)ccc1F)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C18H16F2N4O3/c1-11(15-9-13(19)6-7-16(15)20)23(2)10-17-21-18(22-27-17)12-4-3-5-14(8-12)24(25)26/h3-9,11H,10H2,1-2H3
InChIKeyOEHXTUORRIMNJO-UHFFFAOYSA-N
XLogP4.12
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 55625873
N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 55828151
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine
CID 97089173
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47049268
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 55828507) is 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CC(c1cc(F)ccc1F)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is OEHXTUORRIMNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c1-11(15-9-13(19)6-7-16(15)20)23(2)10-17-21-18(22-27-17)12-4-3-5-14(8-12)24(25)26/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 374.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 55828507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).