2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate

C12H16F6N2O2 — CID 143789989

IUPAC2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate
SMILESC/C=C(/N=C(\C=C(/C)OCC(F)(F)F)OCC(F)(F)F)NC
InChIInChI=1S/C12H16F6N2O2/c1-4-9(19-3)20-10(22-7-12(16,17)18)5-8(2)21-6-11(13,14)15/h4-5,19H,6-7H2,1-3H3/b8-5+,9-4+,20-10+
InChIKeyVUYDETCSWPHZID-ZVWJWIKXSA-N
MW334.26 g/mol
LogP3.53
Rot. Bonds6

About 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate

2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate (PubChem CID 143789989) has the molecular formula C12H16F6N2O2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate
PubChem CID143789989
Molecular FormulaC12H16F6N2O2
Molecular Weight334.26 g/mol
Exact Mass334.11
IUPAC Name2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate
SMILESC/C=C(/N=C(\C=C(/C)OCC(F)(F)F)OCC(F)(F)F)NC
InChIInChI=1S/C12H16F6N2O2/c1-4-9(19-3)20-10(22-7-12(16,17)18)5-8(2)21-6-11(13,14)15/h4-5,19H,6-7H2,1-3H3/b8-5+,9-4+,20-10+
InChIKeyVUYDETCSWPHZID-ZVWJWIKXSA-N
XLogP3.53
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N,N'-dimethylcarbamimidate
CID 167095333
3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide
CID 162552486
2,5-dimethyl-3-(2,2,2-trifluoroethoxy)hexa-2,4-diene
CID 88576082
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate
CID 13199102
(E)-N-(2,2,2-trifluoroethoxy)ethanimine
CID 130340574
(3Z,5E)-2-methyl-5-(2,2,2-trifluoroethoxy)hepta-1,3,5-triene
CID 144927287
1-methyl-3-(2,2,2-trifluoroethoxy)urea
CID 115704057
(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine
CID 138703095
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313
(2Z,4E,6Z)-3-chloro-5-(2,2,2-trifluoroethoxy)octa-2,4,6-triene
CID 89265303

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate?
The IUPAC name of 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate (CID 143789989) is 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate?
The canonical SMILES for 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate is C/C=C(/N=C(\C=C(/C)OCC(F)(F)F)OCC(F)(F)F)NC.
What is the InChIKey of 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate?
The InChIKey is VUYDETCSWPHZID-ZVWJWIKXSA-N. The full InChI is InChI=1S/C12H16F6N2O2/c1-4-9(19-3)20-10(22-7-12(16,17)18)5-8(2)21-6-11(13,14)15/h4-5,19H,6-7H2,1-3H3/b8-5+,9-4+,20-10+.
What are the key properties of 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate?
2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate has a molecular weight of 334.26 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate is sourced from PubChem (CID 143789989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).