ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate

C12H13F3N2O — CID 143937185

IUPACethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate
SMILES[H]/N=C(OCC)/C(=C(\N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2O/c1-2-18-11(17)9(10(16)12(13,14)15)8-6-4-3-5-7-8/h3-7,17H,2,16H2,1H3/b10-9-,17-11-
InChIKeyGEQJPXSWRGOUAJ-XJPAVUHSSA-N
MW258.24 g/mol
LogP2.93
Rot. Bonds3

About ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate

ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate (PubChem CID 143937185) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate
PubChem CID143937185
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Nameethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate
SMILES[H]/N=C(OCC)/C(=C(\N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2O/c1-2-18-11(17)9(10(16)12(13,14)15)8-6-4-3-5-7-8/h3-7,17H,2,16H2,1H3/b10-9-,17-11-
InChIKeyGEQJPXSWRGOUAJ-XJPAVUHSSA-N
XLogP2.93
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl benzenesulfonylmethanimidate
CID 20849990
diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate
CID 134859938
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
2,2,2-trifluoroethyl benzenecarboximidate
CID 102041341
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine
CID 174037599
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 2-hydroxy-2,2-diphenylethanimidate
CID 139840851
ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
CID 70566768
benzenecarboximidamide;toluene
CID 158219006
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate?
The IUPAC name of ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate (CID 143937185) is ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate.
What is the SMILES notation for ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate?
The canonical SMILES for ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate is [H]/N=C(OCC)/C(=C(\N)C(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate?
The InChIKey is GEQJPXSWRGOUAJ-XJPAVUHSSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-2-18-11(17)9(10(16)12(13,14)15)8-6-4-3-5-7-8/h3-7,17H,2,16H2,1H3/b10-9-,17-11-.
What are the key properties of ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate?
ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate has a molecular weight of 258.24 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate is sourced from PubChem (CID 143937185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).