5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine

C15H13BrF3N3O2 — CID 144721579

IUPAC5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine
SMILES[H]/N=C/n1cc(Br)c(COc2cc(C)cc(OC(F)(F)F)c2)c/c1=N\[H]
InChIInChI=1S/C15H13BrF3N3O2/c1-9-2-11(5-12(3-9)24-15(17,18)19)23-7-10-4-14(21)22(8-20)6-13(10)16/h2-6,8,20-21H,7H2,1H3/b20-8+,21-14+
InChIKeyCFANXNRDRLGSAR-IZTPJPFJSA-N
MW404.19 g/mol
LogP3.97
Rot. Bonds5

About 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine

5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine (PubChem CID 144721579) has the molecular formula C15H13BrF3N3O2 and a molecular weight of 404.19 g/mol. Its IUPAC name is 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine.

Molecular Properties

Compound Name5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine
PubChem CID144721579
Molecular FormulaC15H13BrF3N3O2
Molecular Weight404.19 g/mol
Exact Mass403.01
IUPAC Name5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine
SMILES[H]/N=C/n1cc(Br)c(COc2cc(C)cc(OC(F)(F)F)c2)c/c1=N\[H]
InChIInChI=1S/C15H13BrF3N3O2/c1-9-2-11(5-12(3-9)24-15(17,18)19)23-7-10-4-14(21)22(8-20)6-13(10)16/h2-6,8,20-21H,7H2,1H3/b20-8+,21-14+
InChIKeyCFANXNRDRLGSAR-IZTPJPFJSA-N
XLogP3.97
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
CID 144721613
4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
CID 144721598
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine
CID 144721619
1-[(2-bromo-4-fluorophenyl)methoxy]-3,5-dimethylbenzene
CID 55192230
1-bromo-3-phenylmethoxy-5-(trifluoromethoxy)benzene
CID 53216974
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
2-[[3-methyl-5-(trifluoromethoxy)phenyl]methoxy]ethanamine
CID 90212514
3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
CID 122476736
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102773013
1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664
[3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide
CID 175358013
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine?
The IUPAC name of 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine (CID 144721579) is 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine.
What is the SMILES notation for 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine?
The canonical SMILES for 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine is [H]/N=C/n1cc(Br)c(COc2cc(C)cc(OC(F)(F)F)c2)c/c1=N\[H].
What is the InChIKey of 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine?
The InChIKey is CFANXNRDRLGSAR-IZTPJPFJSA-N. The full InChI is InChI=1S/C15H13BrF3N3O2/c1-9-2-11(5-12(3-9)24-15(17,18)19)23-7-10-4-14(21)22(8-20)6-13(10)16/h2-6,8,20-21H,7H2,1H3/b20-8+,21-14+.
What are the key properties of 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine?
5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine has a molecular weight of 404.19 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine is sourced from PubChem (CID 144721579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).