ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate

C7H9F3N2O2 — CID 177007000

IUPACethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate
SMILES[H]/N=C(/C=C(\N)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C7H9F3N2O2/c1-2-14-6(13)4(11)3-5(12)7(8,9)10/h3,11H,2,12H2,1H3/b5-3-,11-4-
InChIKeyBICZWSKEZZIAKM-QULOGMOTSA-N
MW210.16 g/mol
LogP0.97
Rot. Bonds3

About ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate

ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate (PubChem CID 177007000) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.16 g/mol. Its IUPAC name is ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate
PubChem CID177007000
Molecular FormulaC7H9F3N2O2
Molecular Weight210.16 g/mol
Exact Mass210.06
IUPAC Nameethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate
SMILES[H]/N=C(/C=C(\N)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C7H9F3N2O2/c1-2-14-6(13)4(11)3-5(12)7(8,9)10/h3,11H,2,12H2,1H3/b5-3-,11-4-
InChIKeyBICZWSKEZZIAKM-QULOGMOTSA-N
XLogP0.97
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
ethyl (3E)-3-hydroxyimino-2-iminopropanoate
CID 168935813
ethyl 2-amino-2-iminoacetate
CID 19017716
ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263
ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate
CID 172593050
ethyl 2-methoxybut-2-enoate
CID 141457807
ethyl 2-imino-3,3-dimethylbutanoate
CID 134381367
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid
CID 142996179
ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate
CID 167506955

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate?
The IUPAC name of ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate (CID 177007000) is ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate.
What is the SMILES notation for ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate?
The canonical SMILES for ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate is [H]/N=C(/C=C(\N)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate?
The InChIKey is BICZWSKEZZIAKM-QULOGMOTSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-2-14-6(13)4(11)3-5(12)7(8,9)10/h3,11H,2,12H2,1H3/b5-3-,11-4-.
What are the key properties of ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate?
ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate has a molecular weight of 210.16 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate is sourced from PubChem (CID 177007000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).