4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine

C17H15ClF3N3O — CID 144721613

IUPAC4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
SMILES[H]/N=C/n1cc(C2CC2)c(COc2cc(Cl)cc(C(F)(F)F)c2)c/c1=N\[H]
InChIInChI=1S/C17H15ClF3N3O/c18-13-4-12(17(19,20)21)5-14(6-13)25-8-11-3-16(23)24(9-22)7-15(11)10-1-2-10/h3-7,9-10,22-23H,1-2,8H2/b22-9+,23-16+
InChIKeyQXSRRABTCJVBSN-PIWBXYPKSA-N
MW369.77 g/mol
LogP4.55
Rot. Bonds5

About 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine

4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine (PubChem CID 144721613) has the molecular formula C17H15ClF3N3O and a molecular weight of 369.77 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
PubChem CID144721613
Molecular FormulaC17H15ClF3N3O
Molecular Weight369.77 g/mol
Exact Mass369.09
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
SMILES[H]/N=C/n1cc(C2CC2)c(COc2cc(Cl)cc(C(F)(F)F)c2)c/c1=N\[H]
InChIInChI=1S/C17H15ClF3N3O/c18-13-4-12(17(19,20)21)5-14(6-13)25-8-11-3-16(23)24(9-22)7-15(11)10-1-2-10/h3-7,9-10,22-23H,1-2,8H2/b22-9+,23-16+
InChIKeyQXSRRABTCJVBSN-PIWBXYPKSA-N
XLogP4.55
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 54.55
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-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine (CID 144721613) is 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine is [H]/N=C/n1cc(C2CC2)c(COc2cc(Cl)cc(C(F)(F)F)c2)c/c1=N\[H].
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine?
The InChIKey is QXSRRABTCJVBSN-PIWBXYPKSA-N. The full InChI is InChI=1S/C17H15ClF3N3O/c18-13-4-12(17(19,20)21)5-14(6-13)25-8-11-3-16(23)24(9-22)7-15(11)10-1-2-10/h3-7,9-10,22-23H,1-2,8H2/b22-9+,23-16+.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine?
4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine has a molecular weight of 369.77 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine is sourced from PubChem (CID 144721613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).