4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide

C17H14BrClF3N3O — CID 144721522

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)n1cc(C2CC2)c(COc2ccc(Cl)c(C(F)(F)F)c2)c/c1=N\[H]
InChIInChI=1S/C17H14BrClF3N3O/c18-16(24)25-7-12(9-1-2-9)10(5-15(25)23)8-26-11-3-4-14(19)13(6-11)17(20,21)22/h3-7,9,23-24H,1-2,8H2/b23-15+,24-16+
InChIKeyVLGMZNUCOMSFMF-DFEHQXHXSA-N
MW448.67 g/mol
LogP5.27
Rot. Bonds4

About 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide

4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide (PubChem CID 144721522) has the molecular formula C17H14BrClF3N3O and a molecular weight of 448.67 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide
PubChem CID144721522
Molecular FormulaC17H14BrClF3N3O
Molecular Weight448.67 g/mol
Exact Mass447.00
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)n1cc(C2CC2)c(COc2ccc(Cl)c(C(F)(F)F)c2)c/c1=N\[H]
InChIInChI=1S/C17H14BrClF3N3O/c18-16(24)25-7-12(9-1-2-9)10(5-15(25)23)8-26-11-3-4-14(19)13(6-11)17(20,21)22/h3-7,9,23-24H,1-2,8H2/b23-15+,24-16+
InChIKeyVLGMZNUCOMSFMF-DFEHQXHXSA-N
XLogP5.27
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide (CID 144721522) is 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide is [H]/N=C(\Br)n1cc(C2CC2)c(COc2ccc(Cl)c(C(F)(F)F)c2)c/c1=N\[H].
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?
The InChIKey is VLGMZNUCOMSFMF-DFEHQXHXSA-N. The full InChI is InChI=1S/C17H14BrClF3N3O/c18-16(24)25-7-12(9-1-2-9)10(5-15(25)23)8-26-11-3-4-14(19)13(6-11)17(20,21)22/h3-7,9,23-24H,1-2,8H2/b23-15+,24-16+.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?
4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide has a molecular weight of 448.67 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide is sourced from PubChem (CID 144721522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).