methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate

C13H14F3NO2 — CID 46192350

IUPACmethyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate
SMILESCOC(=O)CC/C(=N\c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-6H,7-8H2,1-2H3/b17-11+
InChIKeyDUYHNVXZMIPJLL-GZTJUZNOSA-N
MW273.25 g/mol
LogP3.58
Rot. Bonds4

About methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate

methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate (PubChem CID 46192350) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate
PubChem CID46192350
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namemethyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate
SMILESCOC(=O)CC/C(=N\c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-6H,7-8H2,1-2H3/b17-11+
InChIKeyDUYHNVXZMIPJLL-GZTJUZNOSA-N
XLogP3.58
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 ≤ 53.58
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 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate?
The IUPAC name of methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate (CID 46192350) is methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate.
What is the SMILES notation for methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate?
The canonical SMILES for methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate is COC(=O)CC/C(=N\c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate?
The InChIKey is DUYHNVXZMIPJLL-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-6H,7-8H2,1-2H3/b17-11+.
What are the key properties of methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate?
methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate has a molecular weight of 273.25 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopentanoate is sourced from PubChem (CID 46192350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).