(E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine

C18H21F3N2O3 — CID 11820920

IUPAC(E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine
SMILESCc1cc(CCCOc2c(C)cc(/C=N/OCC(F)(F)F)cc2C)on1
InChIInChI=1S/C18H21F3N2O3/c1-12-7-15(10-22-25-11-18(19,20)21)8-13(2)17(12)24-6-4-5-16-9-14(3)23-26-16/h7-10H,4-6,11H2,1-3H3/b22-10+
InChIKeyWCBFVBSJAJAOSG-LSHDLFTRSA-N
MW370.37 g/mol
LogP4.52
Rot. Bonds8

About (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine

(E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine (PubChem CID 11820920) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine.

Molecular Properties

Compound Name(E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine
PubChem CID11820920
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name(E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine
SMILESCc1cc(CCCOc2c(C)cc(/C=N/OCC(F)(F)F)cc2C)on1
InChIInChI=1S/C18H21F3N2O3/c1-12-7-15(10-22-25-11-18(19,20)21)8-13(2)17(12)24-6-4-5-16-9-14(3)23-26-16/h7-10H,4-6,11H2,1-3H3/b22-10+
InChIKeyWCBFVBSJAJAOSG-LSHDLFTRSA-N
XLogP4.52
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Disoxaril
CID 55717
Win 52035
CID 1786
5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
CID 5289566
3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(trifluoromethyl)-1,2-oxazole
CID 6111476
3-Methyl-5-[5-[4-(4-methyl-4,5-dihydrooxazol-2-yl)phenoxy]pentyl]isoxazole
CID 1787
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methylphenoxy)pentyl)-3-methyl-
CID 5271219
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-fluorophenoxy)pentyl)-3-methyl-
CID 5271222
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(trifluoromethyl)phenoxy)pentyl)-3-methyl-
CID 5271225
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-ethylphenoxy)pentyl)-3-methyl-
CID 5271226
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(1-methylethyl)phenoxy)pentyl)-3-methyl-
CID 5271227
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(2-propenyl)phenoxy)pentyl)-3-methyl-
CID 5271231
Isoxazole, 5-(5-(2-(difluoromethyl)-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-
CID 5271235

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine?
The IUPAC name of (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine (CID 11820920) is (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine.
What is the SMILES notation for (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine?
The canonical SMILES for (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine is Cc1cc(CCCOc2c(C)cc(/C=N/OCC(F)(F)F)cc2C)on1.
What is the InChIKey of (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine?
The InChIKey is WCBFVBSJAJAOSG-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-12-7-15(10-22-25-11-18(19,20)21)8-13(2)17(12)24-6-4-5-16-9-14(3)23-26-16/h7-10H,4-6,11H2,1-3H3/b22-10+.
What are the key properties of (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine?
(E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine has a molecular weight of 370.37 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine is sourced from PubChem (CID 11820920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).