N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide

C17H19BrF3N3O5 — CID 144889792

IUPACN-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide
SMILESCc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON[N+](C)([O-])N1CCC1)=C2
InChIInChI=1S/C17H19BrF3N3O5/c1-10-6-12(18)7-11-8-13(15(17(19,20)21)29-14(10)11)16(25)27-9-28-22-24(2,26)23-4-3-5-23/h6-8,15,22H,3-5,9H2,1-2H3
InChIKeyJRPKHNQPRCBCCE-UHFFFAOYSA-N
MW482.25 g/mol
LogP2.97
Rot. Bonds6

About N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide

N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide (PubChem CID 144889792) has the molecular formula C17H19BrF3N3O5 and a molecular weight of 482.25 g/mol. Its IUPAC name is N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide.

Molecular Properties

Compound NameN-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide
PubChem CID144889792
Molecular FormulaC17H19BrF3N3O5
Molecular Weight482.25 g/mol
Exact Mass481.05
IUPAC NameN-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide
SMILESCc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON[N+](C)([O-])N1CCC1)=C2
InChIInChI=1S/C17H19BrF3N3O5/c1-10-6-12(18)7-11-8-13(15(17(19,20)21)29-14(10)11)16(25)27-9-28-22-24(2,26)23-4-3-5-23/h6-8,15,22H,3-5,9H2,1-2H3
InChIKeyJRPKHNQPRCBCCE-UHFFFAOYSA-N
XLogP2.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide?
The IUPAC name of N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide (CID 144889792) is N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide.
What is the SMILES notation for N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide?
The canonical SMILES for N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide is Cc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON[N+](C)([O-])N1CCC1)=C2.
What is the InChIKey of N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide?
The InChIKey is JRPKHNQPRCBCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3N3O5/c1-10-6-12(18)7-11-8-13(15(17(19,20)21)29-14(10)11)16(25)27-9-28-22-24(2,26)23-4-3-5-23/h6-8,15,22H,3-5,9H2,1-2H3.
What are the key properties of N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide?
N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide has a molecular weight of 482.25 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide is sourced from PubChem (CID 144889792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).