1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine

C17H14ClFN4O3 — CID 17437571

IUPAC1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
SMILESCN(Cc1nc(-c2ccc(F)cc2)no1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H14ClFN4O3/c1-22(9-12-8-14(23(24)25)6-7-15(12)18)10-16-20-17(21-26-16)11-2-4-13(19)5-3-11/h2-8H,9-10H2,1H3
InChIKeyMJHLXHHPAWZPPF-UHFFFAOYSA-N
MW376.78 g/mol
LogP4.07
Rot. Bonds6

About 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine

1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine (PubChem CID 17437571) has the molecular formula C17H14ClFN4O3 and a molecular weight of 376.78 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
PubChem CID17437571
Molecular FormulaC17H14ClFN4O3
Molecular Weight376.78 g/mol
Exact Mass376.07
IUPAC Name1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
SMILESCN(Cc1nc(-c2ccc(F)cc2)no1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H14ClFN4O3/c1-22(9-12-8-14(23(24)25)6-7-15(12)18)10-16-20-17(21-26-16)11-2-4-13(19)5-3-11/h2-8H,9-10H2,1H3
InChIKeyMJHLXHHPAWZPPF-UHFFFAOYSA-N
XLogP4.07
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 54.07
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

1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
1-(5-chlorothiophen-2-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 26509756
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine
CID 48631870
1-(2-chlorophenyl)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 26515684
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
CID 86992410
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
1-(3,4-dichlorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9251541
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 8836750
2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide
CID 49179767
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine (CID 17437571) is 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine is CN(Cc1nc(-c2ccc(F)cc2)no1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The InChIKey is MJHLXHHPAWZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3/c1-22(9-12-8-14(23(24)25)6-7-15(12)18)10-16-20-17(21-26-16)11-2-4-13(19)5-3-11/h2-8H,9-10H2,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine has a molecular weight of 376.78 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 17437571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).