ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate

C22H24F2N2O2 — CID 13264503

IUPACethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate
SMILESCCOC(=O)C(CCC/N=C/c1ccccc1)(/N=C/c1ccccc1)C(F)F
InChIInChI=1S/C22H24F2N2O2/c1-2-28-21(27)22(20(23)24,26-17-19-12-7-4-8-13-19)14-9-15-25-16-18-10-5-3-6-11-18/h3-8,10-13,16-17,20H,2,9,14-15H2,1H3/b25-16+,26-17+
InChIKeyLPXWNRFALOWMFK-ZZZAPRPPSA-N
MW386.44 g/mol
LogP4.57
Rot. Bonds10

About ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate

ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate (PubChem CID 13264503) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate
PubChem CID13264503
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Nameethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate
SMILESCCOC(=O)C(CCC/N=C/c1ccccc1)(/N=C/c1ccccc1)C(F)F
InChIInChI=1S/C22H24F2N2O2/c1-2-28-21(27)22(20(23)24,26-17-19-12-7-4-8-13-19)14-9-15-25-16-18-10-5-3-6-11-18/h3-8,10-13,16-17,20H,2,9,14-15H2,1H3/b25-16+,26-17+
InChIKeyLPXWNRFALOWMFK-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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Related Compounds

Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 154721172
ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate
CID 154721173
ethyl N-benzylidenephenylalaninate
CID 10779208
Methyl 2,5-bis(benzylideneamino)pentanoate
CID 13254200
Ethyl 2-((diphenylmethylene)amino)-4-methylpent-4-enoate
CID 15610108
2,5-Bis(benzylideneamino)pentanoic acid
CID 19851101
trans-ethyl (1R,2S)-1-(benzylideneamino)-2-ethenylcyclopropane-1-carboxylate
CID 60162668
Ethyl 2-Benzylideneamino-2-difluoromethyl-4-cyanobutyrate
CID 9943956
Ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate
CID 10133733

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate?
The IUPAC name of ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate (CID 13264503) is ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate.
What is the SMILES notation for ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate?
The canonical SMILES for ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate is CCOC(=O)C(CCC/N=C/c1ccccc1)(/N=C/c1ccccc1)C(F)F.
What is the InChIKey of ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate?
The InChIKey is LPXWNRFALOWMFK-ZZZAPRPPSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-2-28-21(27)22(20(23)24,26-17-19-12-7-4-8-13-19)14-9-15-25-16-18-10-5-3-6-11-18/h3-8,10-13,16-17,20H,2,9,14-15H2,1H3/b25-16+,26-17+.
What are the key properties of ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate?
ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate 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 ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate is sourced from PubChem (CID 13264503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).