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

C18H21F3N2O3 — CID 5273213

IUPAC1-[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=NOCC(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
InChIKeyWCBFVBSJAJAOSG-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.52
Rot. Bonds8

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

1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine (PubChem CID 5273213) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine
PubChem CID5273213
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name1-[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=NOCC(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
InChIKeyWCBFVBSJAJAOSG-UHFFFAOYSA-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

(E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine
CID 11820920
1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-propoxymethanimine
CID 87905239
5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
CID 155551419
3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 14981815
1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine
CID 87905315
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole
CID 10472731
5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
CID 10406391
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 5273034
5-[5-[2,6-dimethyl-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
CID 15954765
lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole
CID 10313912
[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate
CID 5273036
3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162667897

Frequently Asked Questions

What is the IUPAC name of 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 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine (CID 5273213) is 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 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 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=NOCC(F)(F)F)cc2C)on1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine?
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 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 5273213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).