methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen

C7H11F3N2O2 — CID 169172822

IUPACmethyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen
SMILES[H]/N=C/C(C(=O)OC)=C(\N)CC(F)(F)F.[H][H]
InChIInChI=1S/C7H9F3N2O2.H2/c1-14-6(13)4(3-11)5(12)2-7(8,9)10;/h3,11H,2,12H2,1H3;1H/b5-4+,11-3+;
InChIKeyGPRXHUKSOVMIHH-TVKDZPPTSA-N
MW212.17 g/mol
LogP1.22
Rot. Bonds3

About methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen

methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen (PubChem CID 169172822) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen
PubChem CID169172822
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC Namemethyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen
SMILES[H]/N=C/C(C(=O)OC)=C(\N)CC(F)(F)F.[H][H]
InChIInChI=1S/C7H9F3N2O2.H2/c1-14-6(13)4(3-11)5(12)2-7(8,9)10;/h3,11H,2,12H2,1H3;1H/b5-4+,11-3+;
InChIKeyGPRXHUKSOVMIHH-TVKDZPPTSA-N
XLogP1.22
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate
CID 169172568
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
CID 173498344
methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 148550290
methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate
CID 145289747
(Z)-1,1,1-trifluoro-5-methoxyhex-4-en-3-one
CID 162622966
methyl (Z)-2-amino-4-iminobut-2-enoate
CID 144672680
(4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate
CID 170018740
methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate
CID 162619384
methyl 2,4,4,4-tetrafluoro-3-iminobutanoate
CID 57150975
[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170445958
trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170446005

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen?
The IUPAC name of methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen (CID 169172822) is methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen.
What is the SMILES notation for methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen?
The canonical SMILES for methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen is [H]/N=C/C(C(=O)OC)=C(\N)CC(F)(F)F.[H][H].
What is the InChIKey of methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen?
The InChIKey is GPRXHUKSOVMIHH-TVKDZPPTSA-N. The full InChI is InChI=1S/C7H9F3N2O2.H2/c1-14-6(13)4(3-11)5(12)2-7(8,9)10;/h3,11H,2,12H2,1H3;1H/b5-4+,11-3+;.
What are the key properties of methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen?
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen has a molecular weight of 212.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen is sourced from PubChem (CID 169172822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).