2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate

C12H18ClF3N2O3 — CID 153299562

IUPAC2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate
SMILESC=C(CC(Cl)/N=C/OCC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18ClF3N2O3/c1-8(18-10(19)21-11(2,3)4)5-9(13)17-7-20-6-12(14,15)16/h7,9H,1,5-6H2,2-4H3,(H,18,19)/b17-7+
InChIKeyQAIUVKHHZAOGAB-REZTVBANSA-N
MW330.73 g/mol
LogP3.59
Rot. Bonds6

About 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate

2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate (PubChem CID 153299562) has the molecular formula C12H18ClF3N2O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate
PubChem CID153299562
Molecular FormulaC12H18ClF3N2O3
Molecular Weight330.73 g/mol
Exact Mass330.10
IUPAC Name2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate
SMILESC=C(CC(Cl)/N=C/OCC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18ClF3N2O3/c1-8(18-10(19)21-11(2,3)4)5-9(13)17-7-20-6-12(14,15)16/h7,9H,1,5-6H2,2-4H3,(H,18,19)/b17-7+
InChIKeyQAIUVKHHZAOGAB-REZTVBANSA-N
XLogP3.59
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
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tert-butyl N-[1-(propylideneamino)ethenyl]carbamate
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tert-butyl N-[(Z)-3-amino-1-(methylideneamino)-3-methyliminoprop-1-enyl]carbamate
CID 137204261
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
tert-butyl N-propanoylcarbamate;molecular fluorine
CID 90778039
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate
CID 21258897
tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate
CID 170759640
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate?
The IUPAC name of 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate (CID 153299562) is 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate?
The canonical SMILES for 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate is C=C(CC(Cl)/N=C/OCC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate?
The InChIKey is QAIUVKHHZAOGAB-REZTVBANSA-N. The full InChI is InChI=1S/C12H18ClF3N2O3/c1-8(18-10(19)21-11(2,3)4)5-9(13)17-7-20-6-12(14,15)16/h7,9H,1,5-6H2,2-4H3,(H,18,19)/b17-7+.
What are the key properties of 2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate?
2,2,2-trifluoroethyl (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate has a molecular weight of 330.73 g/mol, XLogP of 3.59, 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 (1E)-N-[1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]methanimidate is sourced from PubChem (CID 153299562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).