methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate

C15H18F3NO3 — CID 91107349

IUPACmethyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate
SMILESCOC(=O)C/C(COC(C)C)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-10(2)22-9-13(8-14(20)21-3)19-12-6-4-5-11(7-12)15(16,17)18/h4-7,10H,8-9H2,1-3H3/b19-13-
InChIKeyXZERYZCHPLPESG-UYRXBGFRSA-N
MW317.31 g/mol
LogP3.77
Rot. Bonds6

About methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate

methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate (PubChem CID 91107349) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate.

Molecular Properties

Compound Namemethyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate
PubChem CID91107349
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Namemethyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate
SMILESCOC(=O)C/C(COC(C)C)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-10(2)22-9-13(8-14(20)21-3)19-12-6-4-5-11(7-12)15(16,17)18/h4-7,10H,8-9H2,1-3H3/b19-13-
InChIKeyXZERYZCHPLPESG-UYRXBGFRSA-N
XLogP3.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate
CID 91287681
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methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
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CID 29059445
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 101464483
methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate
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3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609

Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The IUPAC name of methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate (CID 91107349) is methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate.
What is the SMILES notation for methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The canonical SMILES for methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate is COC(=O)C/C(COC(C)C)=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The InChIKey is XZERYZCHPLPESG-UYRXBGFRSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-10(2)22-9-13(8-14(20)21-3)19-12-6-4-5-11(7-12)15(16,17)18/h4-7,10H,8-9H2,1-3H3/b19-13-.
What are the key properties of methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate?
methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate has a molecular weight of 317.31 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate is sourced from PubChem (CID 91107349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).