methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate

C21H23FN2O2 — CID 19851098

IUPACmethyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate
SMILESCOC(=O)C(CF)(CCC/N=C/c1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C21H23FN2O2/c1-26-20(25)21(17-22,24-16-19-11-6-3-7-12-19)13-8-14-23-15-18-9-4-2-5-10-18/h2-7,9-12,15-16H,8,13-14,17H2,1H3/b23-15+,24-16+
InChIKeyGNURFAKVFKEALW-DFEHQXHXSA-N
MW354.43 g/mol
LogP3.89
Rot. Bonds9

About methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate

methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate (PubChem CID 19851098) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate
PubChem CID19851098
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Namemethyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate
SMILESCOC(=O)C(CF)(CCC/N=C/c1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C21H23FN2O2/c1-26-20(25)21(17-22,24-16-19-11-6-3-7-12-19)13-8-14-23-15-18-9-4-2-5-10-18/h2-7,9-12,15-16H,8,13-14,17H2,1H3/b23-15+,24-16+
InChIKeyGNURFAKVFKEALW-DFEHQXHXSA-N
XLogP3.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate?
The IUPAC name of methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate (CID 19851098) is methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate.
What is the SMILES notation for methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate?
The canonical SMILES for methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate is COC(=O)C(CF)(CCC/N=C/c1ccccc1)/N=C/c1ccccc1.
What is the InChIKey of methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate?
The InChIKey is GNURFAKVFKEALW-DFEHQXHXSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-26-20(25)21(17-22,24-16-19-11-6-3-7-12-19)13-8-14-23-15-18-9-4-2-5-10-18/h2-7,9-12,15-16H,8,13-14,17H2,1H3/b23-15+,24-16+.
What are the key properties of methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate?
methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate has a molecular weight of 354.43 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis(benzylideneamino)-2-(fluoromethyl)pentanoate is sourced from PubChem (CID 19851098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).