N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate

C18H19BrF3NO4 — CID 144932627

IUPACN-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
SMILESCOC=O.Cc1ccc(C(F)(F)F)c(OCc2c(Br)cccc2N(C)O)c1
InChIInChI=1S/C16H15BrF3NO2.C2H4O2/c1-10-6-7-12(16(18,19)20)15(8-10)23-9-11-13(17)4-3-5-14(11)21(2)22;1-4-2-3/h3-8,22H,9H2,1-2H3;2H,1H3
InChIKeyGQFMYZDAOGWTHP-UHFFFAOYSA-N
MW450.25 g/mol
LogP4.97
Rot. Bonds5

About N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate

N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate (PubChem CID 144932627) has the molecular formula C18H19BrF3NO4 and a molecular weight of 450.25 g/mol. Its IUPAC name is N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate.

Molecular Properties

Compound NameN-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
PubChem CID144932627
Molecular FormulaC18H19BrF3NO4
Molecular Weight450.25 g/mol
Exact Mass449.04
IUPAC NameN-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
SMILESCOC=O.Cc1ccc(C(F)(F)F)c(OCc2c(Br)cccc2N(C)O)c1
InChIInChI=1S/C16H15BrF3NO2.C2H4O2/c1-10-6-7-12(16(18,19)20)15(8-10)23-9-11-13(17)4-3-5-14(11)21(2)22;1-4-2-3/h3-8,22H,9H2,1-2H3;2H,1H3
InChIKeyGQFMYZDAOGWTHP-UHFFFAOYSA-N
XLogP4.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144932724
3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
CID 121367531
methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587819
N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144933812
methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038830
propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367605
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587845
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
1-ethyl-2-[(2-fluoro-5-methylphenoxy)methyl]-3-methoxybenzene;methyl formate
CID 144933730
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 129038907

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The IUPAC name of N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate (CID 144932627) is N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate.
What is the SMILES notation for N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The canonical SMILES for N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate is COC=O.Cc1ccc(C(F)(F)F)c(OCc2c(Br)cccc2N(C)O)c1.
What is the InChIKey of N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The InChIKey is GQFMYZDAOGWTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO2.C2H4O2/c1-10-6-7-12(16(18,19)20)15(8-10)23-9-11-13(17)4-3-5-14(11)21(2)22;1-4-2-3/h3-8,22H,9H2,1-2H3;2H,1H3.
What are the key properties of N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate?
N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate has a molecular weight of 450.25 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate is sourced from PubChem (CID 144932627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).