[3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate

C9H12Cl3FINO4 — CID 145027484

IUPAC[3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(COI)C(OC)C1(C)F)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3FINO4/c1-8(13)5(16-2)4(3-17-14)18-7(8)19-6(15)9(10,11)12/h4-5,7,15H,3H2,1-2H3/b15-6+
InChIKeyMNMXYJIUKKEMSP-GIDUJCDVSA-N
MW450.46 g/mol
LogP3.19
Rot. Bonds4

About [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate

[3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 145027484) has the molecular formula C9H12Cl3FINO4 and a molecular weight of 450.46 g/mol. Its IUPAC name is [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID145027484
Molecular FormulaC9H12Cl3FINO4
Molecular Weight450.46 g/mol
Exact Mass448.89
IUPAC Name[3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(COI)C(OC)C1(C)F)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3FINO4/c1-8(13)5(16-2)4(3-17-14)18-7(8)19-6(15)9(10,11)12/h4-5,7,15H,3H2,1-2H3/b15-6+
InChIKeyMNMXYJIUKKEMSP-GIDUJCDVSA-N
XLogP3.19
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10561589
[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate
CID 59202693
[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 91098146
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 15705267
[(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 139575448
(6-ethyl-3,4,5-trimethyloxan-2-yl) 2,2,2-trichloroethanimidate
CID 54059083
[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 58173896
[(2R,4R)-5-azido-2-(azidomethyl)-3,3-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 139575446
(3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 134892606
[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 101191823
[3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate
CID 167267417
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-fluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 118005600

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate (CID 145027484) is [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1OC(COI)C(OC)C1(C)F)C(Cl)(Cl)Cl.
What is the InChIKey of [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is MNMXYJIUKKEMSP-GIDUJCDVSA-N. The full InChI is InChI=1S/C9H12Cl3FINO4/c1-8(13)5(16-2)4(3-17-14)18-7(8)19-6(15)9(10,11)12/h4-5,7,15H,3H2,1-2H3/b15-6+.
What are the key properties of [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate?
[3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 450.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 145027484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).