ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate

C15H14F6N2O2 — CID 171842735

IUPACethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
SMILESCCOC(=O)CC(/C=C(\N)C(F)(F)F)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F6N2O2/c1-2-25-13(24)8-11(7-12(22)15(19,20)21)23-10-5-3-9(4-6-10)14(16,17)18/h3-7H,2,8,22H2,1H3/b12-7-,23-11-
InChIKeySMUNGCLFGMEVGV-OQJBJUIYSA-N
MW368.28 g/mol
LogP4.14
Rot. Bonds5

About ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate

ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate (PubChem CID 171842735) has the molecular formula C15H14F6N2O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
PubChem CID171842735
Molecular FormulaC15H14F6N2O2
Molecular Weight368.28 g/mol
Exact Mass368.10
IUPAC Nameethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
SMILESCCOC(=O)CC(/C=C(\N)C(F)(F)F)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F6N2O2/c1-2-25-13(24)8-11(7-12(22)15(19,20)21)23-10-5-3-9(4-6-10)14(16,17)18/h3-7H,2,8,22H2,1H3/b12-7-,23-11-
InChIKeySMUNGCLFGMEVGV-OQJBJUIYSA-N
XLogP4.14
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate
CID 177019116
ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate
CID 122384911
1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one
CID 91898112
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
CID 162600200
ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 3311
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate?
The IUPAC name of ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate (CID 171842735) is ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate.
What is the SMILES notation for ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate?
The canonical SMILES for ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate is CCOC(=O)CC(/C=C(\N)C(F)(F)F)=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate?
The InChIKey is SMUNGCLFGMEVGV-OQJBJUIYSA-N. The full InChI is InChI=1S/C15H14F6N2O2/c1-2-25-13(24)8-11(7-12(22)15(19,20)21)23-10-5-3-9(4-6-10)14(16,17)18/h3-7H,2,8,22H2,1H3/b12-7-,23-11-.
What are the key properties of ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate?
ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate has a molecular weight of 368.28 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate is sourced from PubChem (CID 171842735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).