methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate

C13H14F3NO2 — CID 90846781

IUPACmethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate
SMILESCC/C(CC(=O)OC)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-3-10(8-12(18)19-2)17-11-6-4-9(5-7-11)13(14,15)16/h4-7H,3,8H2,1-2H3/b17-10+
InChIKeyRYQMNELVWZZEOU-LICLKQGHSA-N
MW273.25 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate

methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate (PubChem CID 90846781) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate
PubChem CID90846781
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namemethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate
SMILESCC/C(CC(=O)OC)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-3-10(8-12(18)19-2)17-11-6-4-9(5-7-11)13(14,15)16/h4-7H,3,8H2,1-2H3/b17-10+
InChIKeyRYQMNELVWZZEOU-LICLKQGHSA-N
XLogP3.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate (CID 90846781) is methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate is CC/C(CC(=O)OC)=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate?
The InChIKey is RYQMNELVWZZEOU-LICLKQGHSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-10(8-12(18)19-2)17-11-6-4-9(5-7-11)13(14,15)16/h4-7H,3,8H2,1-2H3/b17-10+.
What are the key properties of methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate?
methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate has a molecular weight of 273.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate is sourced from PubChem (CID 90846781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).