N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

C19H17FN4O3 — CID 55921913

IUPACN-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCN(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccccc1F
InChIInChI=1S/C19H17FN4O3/c1-2-11-23(12-15-5-3-4-6-17(15)20)13-18-21-19(22-27-18)14-7-9-16(10-8-14)24(25)26/h2-10H,1,11-13H2
InChIKeyKHCNXKRHTRPAKR-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.97
Rot. Bonds8

About N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 55921913) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
PubChem CID55921913
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC NameN-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCN(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccccc1F
InChIInChI=1S/C19H17FN4O3/c1-2-11-23(12-15-5-3-4-6-17(15)20)13-18-21-19(22-27-18)14-7-9-16(10-8-14)24(25)26/h2-10H,1,11-13H2
InChIKeyKHCNXKRHTRPAKR-UHFFFAOYSA-N
XLogP3.97
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 8874420
N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
CID 47000014
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 120751370
2-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8835731
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
CID 86992410
2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 8836750
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-enylamino]ethanol
CID 111423085
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
N-benzyl-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 134043607
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
CID 83279134
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 55921913) is N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCN(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is KHCNXKRHTRPAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-2-11-23(12-15-5-3-4-6-17(15)20)13-18-21-19(22-27-18)14-7-9-16(10-8-14)24(25)26/h2-10H,1,11-13H2.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 368.37 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 55921913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).