N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine

C22H20F3N3O3 — CID 2795658

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine
SMILESCOc1ccc(CC/N=C/c2ccc(Oc3nccc(C(F)(F)F)n3)cc2)cc1OC
InChIInChI=1S/C22H20F3N3O3/c1-29-18-8-5-15(13-19(18)30-2)9-11-26-14-16-3-6-17(7-4-16)31-21-27-12-10-20(28-21)22(23,24)25/h3-8,10,12-14H,9,11H2,1-2H3/b26-14+
InChIKeyFNEISJGMBWMEQG-VULFUBBASA-N
MW431.41 g/mol
LogP4.97
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine (PubChem CID 2795658) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine
PubChem CID2795658
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine
SMILESCOc1ccc(CC/N=C/c2ccc(Oc3nccc(C(F)(F)F)n3)cc2)cc1OC
InChIInChI=1S/C22H20F3N3O3/c1-29-18-8-5-15(13-19(18)30-2)9-11-26-14-16-3-6-17(7-4-16)31-21-27-12-10-20(28-21)22(23,24)25/h3-8,10,12-14H,9,11H2,1-2H3/b26-14+
InChIKeyFNEISJGMBWMEQG-VULFUBBASA-N
XLogP4.97
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine (CID 2795658) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine is COc1ccc(CC/N=C/c2ccc(Oc3nccc(C(F)(F)F)n3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine?
The InChIKey is FNEISJGMBWMEQG-VULFUBBASA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-29-18-8-5-15(13-19(18)30-2)9-11-26-14-16-3-6-17(7-4-16)31-21-27-12-10-20(28-21)22(23,24)25/h3-8,10,12-14H,9,11H2,1-2H3/b26-14+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine has a molecular weight of 431.41 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanimine is sourced from PubChem (CID 2795658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).