ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate

C21H19F2NO2 — CID 123600669

IUPACethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
SMILES[H]/N=C1\C=C(c2ccc(F)cc2)CC(c2ccc(F)cc2)C1C(=O)OCC
InChIInChI=1S/C21H19F2NO2/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20,24H,2,11H2,1H3/b24-19+
InChIKeyBKLGXUSZZZUMCW-LYBHJNIJSA-N
MW355.38 g/mol
LogP4.73
Rot. Bonds4

About ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate

ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate (PubChem CID 123600669) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
PubChem CID123600669
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Nameethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
SMILES[H]/N=C1\C=C(c2ccc(F)cc2)CC(c2ccc(F)cc2)C1C(=O)OCC
InChIInChI=1S/C21H19F2NO2/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20,24H,2,11H2,1H3/b24-19+
InChIKeyBKLGXUSZZZUMCW-LYBHJNIJSA-N
XLogP4.73
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
Ethyl (2e)-2-(2-carbamoylhydrazinylidene)-4,6-bis(4-fluorophenyl)cyclohex-3-ene-1-carboxylate
CID 76334965
methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate
CID 118724460
Ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate
CID 91492640
ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate
CID 162415233
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417433
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417434
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417439
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417440
ethyl (S)-4-(2-fluorophenyl)-4-phenylbutanoate
CID 172418832
ethyl 3-(N-acetyl-C-phenylcarbonimidoyl)-2,2-difluoro-4-methylpentanoate
CID 177849952
Ethyl 1-iminospiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate
CID 73136183

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate (CID 123600669) is ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate is [H]/N=C1\C=C(c2ccc(F)cc2)CC(c2ccc(F)cc2)C1C(=O)OCC.
What is the InChIKey of ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate?
The InChIKey is BKLGXUSZZZUMCW-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H19F2NO2/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20,24H,2,11H2,1H3/b24-19+.
What are the key properties of ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate?
ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 123600669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).