3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide

C17H22BrF3N4O2 — CID 144784532

IUPAC3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide
SMILESCC.CNc1cccc(Br)c1COc1cccc(C(F)(F)F)n1.NNC=O
InChIInChI=1S/C14H12BrF3N2O.C2H6.CH4N2O/c1-19-11-5-2-4-10(15)9(11)8-21-13-7-3-6-12(20-13)14(16,17)18;1-2;2-3-1-4/h2-7,19H,8H2,1H3;1-2H3;1H,2H2,(H,3,4)
InChIKeyHEJDJGCQELTELX-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.12
Rot. Bonds5

About 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide

3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide (PubChem CID 144784532) has the molecular formula C17H22BrF3N4O2 and a molecular weight of 451.29 g/mol. Its IUPAC name is 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide.

Molecular Properties

Compound Name3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide
PubChem CID144784532
Molecular FormulaC17H22BrF3N4O2
Molecular Weight451.29 g/mol
Exact Mass450.09
IUPAC Name3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide
SMILESCC.CNc1cccc(Br)c1COc1cccc(C(F)(F)F)n1.NNC=O
InChIInChI=1S/C14H12BrF3N2O.C2H6.CH4N2O/c1-19-11-5-2-4-10(15)9(11)8-21-13-7-3-6-12(20-13)14(16,17)18;1-2;2-3-1-4/h2-7,19H,8H2,1H3;1-2H3;1H,2H2,(H,3,4)
InChIKeyHEJDJGCQELTELX-UHFFFAOYSA-N
XLogP4.12
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(3,6-dimethyl-2-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide
CID 144784046
2-[(6-ethyl-2-pyridinyl)oxymethyl]-N,3-dimethylaniline;formohydrazide
CID 144784105
1-[3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144784206
6-[[2-cyclopropyl-6-(methylamino)phenyl]methoxy]pyridine-2-carbonitrile;formohydrazide
CID 144783976
3-chloro-2-[(3,6-dimethyl-2-pyridinyl)oxymethyl]-N-methylaniline;ethane;formohydrazide
CID 144784090
2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetaldehyde
CID 155753759
3-chloro-N-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]aniline
CID 144783827
3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane
CID 144838544
2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methyl-3-(trifluoromethoxy)aniline;formohydrazide
CID 144784338
2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-N,3-dimethylaniline;formohydrazide
CID 144784393
3-chloro-2-[(2-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide
CID 144783928
N-methyl-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]-3-(trifluoromethoxy)aniline
CID 144784376

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide?
The IUPAC name of 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide (CID 144784532) is 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide.
What is the SMILES notation for 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide?
The canonical SMILES for 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide is CC.CNc1cccc(Br)c1COc1cccc(C(F)(F)F)n1.NNC=O.
What is the InChIKey of 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide?
The InChIKey is HEJDJGCQELTELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O.C2H6.CH4N2O/c1-19-11-5-2-4-10(15)9(11)8-21-13-7-3-6-12(20-13)14(16,17)18;1-2;2-3-1-4/h2-7,19H,8H2,1H3;1-2H3;1H,2H2,(H,3,4).
What are the key properties of 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide?
3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide has a molecular weight of 451.29 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide is sourced from PubChem (CID 144784532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).