[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate

C18H25F3N2O3 — CID 54521993

IUPAC[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate
SMILESCC(=O)OC(CNC(C)(C)C)CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O3/c1-12(14-7-6-8-15(9-14)18(19,20)21)23-25-11-16(26-13(2)24)10-22-17(3,4)5/h6-9,16,22H,10-11H2,1-5H3
InChIKeyYQLOQXBQRNTGLS-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.77
Rot. Bonds7

About [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate

[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate (PubChem CID 54521993) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate
PubChem CID54521993
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate
SMILESCC(=O)OC(CNC(C)(C)C)CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O3/c1-12(14-7-6-8-15(9-14)18(19,20)21)23-25-11-16(26-13(2)24)10-22-17(3,4)5/h6-9,16,22H,10-11H2,1-5H3
InChIKeyYQLOQXBQRNTGLS-UHFFFAOYSA-N
XLogP3.77
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]acetate
CID 172930342
(E)-1-(3-tert-butylphenyl)-N-ethoxyethanimine
CID 20782602
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 138750553
4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 142032496
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
CID 85447592
methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 169447350
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate
CID 172973317

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate?
The IUPAC name of [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate (CID 54521993) is [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate.
What is the SMILES notation for [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate?
The canonical SMILES for [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate is CC(=O)OC(CNC(C)(C)C)CON=C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate?
The InChIKey is YQLOQXBQRNTGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-12(14-7-6-8-15(9-14)18(19,20)21)23-25-11-16(26-13(2)24)10-22-17(3,4)5/h6-9,16,22H,10-11H2,1-5H3.
What are the key properties of [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate?
[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate has a molecular weight of 374.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate is sourced from PubChem (CID 54521993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).