benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate

C13H14F3NO2 — CID 54254047

IUPACbenzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate
SMILESC/N=C(/C(C)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-9(11(17-2)13(14,15)16)12(18)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b17-11-
InChIKeyQYTRXSOSHKRATN-BOPFTXTBSA-N
MW273.25 g/mol
LogP3.00
Rot. Bonds4

About benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate

benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate (PubChem CID 54254047) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate.

Molecular Properties

Compound Namebenzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate
PubChem CID54254047
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namebenzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate
SMILESC/N=C(/C(C)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-9(11(17-2)13(14,15)16)12(18)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b17-11-
InChIKeyQYTRXSOSHKRATN-BOPFTXTBSA-N
XLogP3.00
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 ≤ 53.00
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 benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate?
The IUPAC name of benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate (CID 54254047) is benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate.
What is the SMILES notation for benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate?
The canonical SMILES for benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate is C/N=C(/C(C)C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate?
The InChIKey is QYTRXSOSHKRATN-BOPFTXTBSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-9(11(17-2)13(14,15)16)12(18)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b17-11-.
What are the key properties of benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate?
benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate has a molecular weight of 273.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate is sourced from PubChem (CID 54254047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).