ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate

C20H21F2NO2 — CID 170347160

IUPACethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21F2NO2/c1-3-25-19(24)20(2,14-17(21)22)23-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,3,14H2,1-2H3
InChIKeyBAERBLRUUFHVET-UHFFFAOYSA-N
MW345.39 g/mol
LogP4.50
Rot. Bonds7

About ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate

ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate (PubChem CID 170347160) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate
PubChem CID170347160
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Nameethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21F2NO2/c1-3-25-19(24)20(2,14-17(21)22)23-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,3,14H2,1-2H3
InChIKeyBAERBLRUUFHVET-UHFFFAOYSA-N
XLogP4.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(diphenylmethyleneamino)acetate
CID 319508
Methyl N-(diphenylmethylidene)glycinate
CID 563248
N-(Diphenylmethylene)glycine tert-butyl ester
CID 688171
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)-L-alanine ethyl ester
CID 10085120
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
Methyl 2-(benzhydrylideneamino)pent-4-ynoate
CID 10957253
methyl N-(diphenylmethylene)alaninate
CID 11119053
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10732018
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
CID 11396274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate (CID 170347160) is ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate is CCOC(=O)C(C)(CC(F)F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate?
The InChIKey is BAERBLRUUFHVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-3-25-19(24)20(2,14-17(21)22)23-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate?
ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate has a molecular weight of 345.39 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-4,4-difluoro-2-methylbutanoate is sourced from PubChem (CID 170347160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).