methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate

C22H24F2N2O2 — CID 54176162

IUPACmethyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate
SMILESCOC(=O)C(CCCC/N=C/c1ccccc1)(/N=C/c1ccccc1)C(F)F
InChIInChI=1S/C22H24F2N2O2/c1-28-21(27)22(20(23)24,26-17-19-12-6-3-7-13-19)14-8-9-15-25-16-18-10-4-2-5-11-18/h2-7,10-13,16-17,20H,8-9,14-15H2,1H3/b25-16+,26-17+
InChIKeyOYMZQYPBKVEXKV-ZZZAPRPPSA-N
MW386.44 g/mol
LogP4.57
Rot. Bonds10

About methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate

methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate (PubChem CID 54176162) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate
PubChem CID54176162
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Namemethyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate
SMILESCOC(=O)C(CCCC/N=C/c1ccccc1)(/N=C/c1ccccc1)C(F)F
InChIInChI=1S/C22H24F2N2O2/c1-28-21(27)22(20(23)24,26-17-19-12-6-3-7-13-19)14-8-9-15-25-16-18-10-4-2-5-11-18/h2-7,10-13,16-17,20H,8-9,14-15H2,1H3/b25-16+,26-17+
InChIKeyOYMZQYPBKVEXKV-ZZZAPRPPSA-N
XLogP4.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.57
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 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate?
The IUPAC name of methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate (CID 54176162) is methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate.
What is the SMILES notation for methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate?
The canonical SMILES for methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate is COC(=O)C(CCCC/N=C/c1ccccc1)(/N=C/c1ccccc1)C(F)F.
What is the InChIKey of methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate?
The InChIKey is OYMZQYPBKVEXKV-ZZZAPRPPSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-28-21(27)22(20(23)24,26-17-19-12-6-3-7-13-19)14-8-9-15-25-16-18-10-4-2-5-11-18/h2-7,10-13,16-17,20H,8-9,14-15H2,1H3/b25-16+,26-17+.
What are the key properties of methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate?
methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate has a molecular weight of 386.44 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate is sourced from PubChem (CID 54176162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).