ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate

C21H20F2N2O2 — CID 10133733

IUPACethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate
SMILESCCOC(=O)C(CCC#N)(N=C(c1ccccc1)c1ccccc1)C(F)F
InChIInChI=1S/C21H20F2N2O2/c1-2-27-20(26)21(19(22)23,14-9-15-24)25-18(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,19H,2,9,14H2,1H3
InChIKeyAMUDVKRELJZOCM-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.39
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate

ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate (PubChem CID 10133733) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate
PubChem CID10133733
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Nameethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate
SMILESCCOC(=O)C(CCC#N)(N=C(c1ccccc1)c1ccccc1)C(F)F
InChIInChI=1S/C21H20F2N2O2/c1-2-27-20(26)21(19(22)23,14-9-15-24)25-18(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,19H,2,9,14H2,1H3
InChIKeyAMUDVKRELJZOCM-UHFFFAOYSA-N
XLogP4.39
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate (CID 10133733) is ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate is CCOC(=O)C(CCC#N)(N=C(c1ccccc1)c1ccccc1)C(F)F.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate?
The InChIKey is AMUDVKRELJZOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c1-2-27-20(26)21(19(22)23,14-9-15-24)25-18(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,19H,2,9,14H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate?
ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate has a molecular weight of 370.40 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-4-cyano-2-(difluoromethyl)butanoate is sourced from PubChem (CID 10133733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).