[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate

C10H14Cl3NO3 — CID 102577344

IUPAC[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-9(2)16-6-7(17-9)4-3-5-15-8(14)10(11,12)13/h3-4,7,14H,5-6H2,1-2H3/b4-3+,14-8+/t7-/m0/s1
InChIKeyKSLGBIHFGFYKOZ-RFBXIDPUSA-N
MW302.59 g/mol
LogP3.06
Rot. Bonds3

About [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate

[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 102577344) has the molecular formula C10H14Cl3NO3 and a molecular weight of 302.59 g/mol. Its IUPAC name is [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID102577344
Molecular FormulaC10H14Cl3NO3
Molecular Weight302.59 g/mol
Exact Mass301.00
IUPAC Name[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-9(2)16-6-7(17-9)4-3-5-15-8(14)10(11,12)13/h3-4,7,14H,5-6H2,1-2H3/b4-3+,14-8+/t7-/m0/s1
InChIKeyKSLGBIHFGFYKOZ-RFBXIDPUSA-N
XLogP3.06
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 53.06
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 11012047
[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11301119
[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11346828
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,4R)-4-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16128126
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate
CID 11145581
[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11186688
[(2S,3R,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11833084
(2-methoxy-6-methyl-3,6-dihydro-2H-pyran-3-yl) 2,2,2-trichloroethanimidate
CID 12897802
[(E,5R)-5-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16091706

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate (CID 102577344) is [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is KSLGBIHFGFYKOZ-RFBXIDPUSA-N. The full InChI is InChI=1S/C10H14Cl3NO3/c1-9(2)16-6-7(17-9)4-3-5-15-8(14)10(11,12)13/h3-4,7,14H,5-6H2,1-2H3/b4-3+,14-8+/t7-/m0/s1.
What are the key properties of [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 302.59 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102577344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).