[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate

C12H16Cl3NO — CID 71657916

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC1=CC[C@@H](C(=C)C)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3NO/c1-8(2)10-5-3-9(4-6-10)7-17-11(16)12(13,14)15/h3,10,16H,1,4-7H2,2H3/b16-11-/t10-/m1/s1
InChIKeyMJVWGCCIEWELQP-QTFVRGKZSA-N
MW296.62 g/mol
LogP4.65
Rot. Bonds3

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate (PubChem CID 71657916) has the molecular formula C12H16Cl3NO and a molecular weight of 296.62 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate
PubChem CID71657916
Molecular FormulaC12H16Cl3NO
Molecular Weight296.62 g/mol
Exact Mass295.03
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC1=CC[C@@H](C(=C)C)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3NO/c1-8(2)10-5-3-9(4-6-10)7-17-11(16)12(13,14)15/h3,10,16H,1,4-7H2,2H3/b16-11-/t10-/m1/s1
InChIKeyMJVWGCCIEWELQP-QTFVRGKZSA-N
XLogP4.65
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-cyclohexylprop-2-enyl] 2,2,2-trichloroethanimidate
CID 11358086
(3,5,5-Trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 134892606
[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate
CID 135037993
3-Cyclohexylprop-2-enyl 2,2,2-trichloroethanimidate
CID 54351412
[(E,1R)-1-[(1R,2S)-2-ethoxycyclohexyl]but-2-enyl] 2,2,2-trichloroethanimidate
CID 68344431
(3-Methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 10658772
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate
CID 10827813

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate (CID 71657916) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC1=CC[C@@H](C(=C)C)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is MJVWGCCIEWELQP-QTFVRGKZSA-N. The full InChI is InChI=1S/C12H16Cl3NO/c1-8(2)10-5-3-9(4-6-10)7-17-11(16)12(13,14)15/h3,10,16H,1,4-7H2,2H3/b16-11-/t10-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 296.62 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 71657916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).