2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate

C16H19ClF3N3O2 — CID 123514144

IUPAC2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate
SMILESC=CC(=N\C/C(C=CC)=C/C(Cl)C(C)=O)/N=C(\N=C)OCC(F)(F)F
InChIInChI=1S/C16H19ClF3N3O2/c1-5-7-12(8-13(17)11(3)24)9-22-14(6-2)23-15(21-4)25-10-16(18,19)20/h5-8,13H,2,4,9-10H2,1,3H3/b7-5?,12-8+,22-14+,23-15+
InChIKeyYEOHGHAVNSBFDL-NWDJCZLQSA-N
MW377.79 g/mol
LogP3.91
Rot. Bonds7

About 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate

2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate (PubChem CID 123514144) has the molecular formula C16H19ClF3N3O2 and a molecular weight of 377.79 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate
PubChem CID123514144
Molecular FormulaC16H19ClF3N3O2
Molecular Weight377.79 g/mol
Exact Mass377.11
IUPAC Name2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate
SMILESC=CC(=N\C/C(C=CC)=C/C(Cl)C(C)=O)/N=C(\N=C)OCC(F)(F)F
InChIInChI=1S/C16H19ClF3N3O2/c1-5-7-12(8-13(17)11(3)24)9-22-14(6-2)23-15(21-4)25-10-16(18,19)20/h5-8,13H,2,4,9-10H2,1,3H3/b7-5?,12-8+,22-14+,23-15+
InChIKeyYEOHGHAVNSBFDL-NWDJCZLQSA-N
XLogP3.91
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-fluoro-2-[(Z)-prop-1-enyl]hex-2-en-5-ynyl]methanimine
CID 142913484
2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate
CID 87690665
2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate
CID 163463287
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
(2Z,4E,6Z)-3-chloro-5-(2,2,2-trifluoroethoxy)octa-2,4,6-triene
CID 89265303
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine
CID 138703095
2,2,2-trifluoroethyl N-ethyl-N-prop-2-enylcarbamate
CID 78983348
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
3-(2,2,2-trifluoroethoxy)but-3-en-2-one
CID 71773825
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
N-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanimine
CID 166868320

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate?
The IUPAC name of 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate (CID 123514144) is 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate.
What is the SMILES notation for 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate?
The canonical SMILES for 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate is C=CC(=N\C/C(C=CC)=C/C(Cl)C(C)=O)/N=C(\N=C)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate?
The InChIKey is YEOHGHAVNSBFDL-NWDJCZLQSA-N. The full InChI is InChI=1S/C16H19ClF3N3O2/c1-5-7-12(8-13(17)11(3)24)9-22-14(6-2)23-15(21-4)25-10-16(18,19)20/h5-8,13H,2,4,9-10H2,1,3H3/b7-5?,12-8+,22-14+,23-15+.
What are the key properties of 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate?
2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate has a molecular weight of 377.79 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N'-[N-[(E)-4-chloro-5-oxo-2-prop-1-enylhex-2-enyl]-C-ethenylcarbonimidoyl]-N-methylidenecarbamimidate is sourced from PubChem (CID 123514144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).