[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate

C12H16Cl3NO — CID 10827813

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC1=CC[C@H]2C[C@@H]1C2(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3NO/c1-11(2)8-4-3-7(9(11)5-8)6-17-10(16)12(13,14)15/h3,8-9,16H,4-6H2,1-2H3/b16-10+/t8-,9-/m0/s1
InChIKeyIRXJJICHHBCPEI-CQTQIPTDSA-N
MW296.63 g/mol
LogP4.34
Rot. Bonds2

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate (PubChem CID 10827813) has the molecular formula C12H16Cl3NO and a molecular weight of 296.63 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate
PubChem CID10827813
Molecular FormulaC12H16Cl3NO
Molecular Weight296.63 g/mol
Exact Mass295.03
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC1=CC[C@H]2C[C@@H]1C2(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3NO/c1-11(2)8-4-3-7(9(11)5-8)6-17-10(16)12(13,14)15/h3,8-9,16H,4-6H2,1-2H3/b16-10+/t8-,9-/m0/s1
InChIKeyIRXJJICHHBCPEI-CQTQIPTDSA-N
XLogP4.34
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.63
LogP ≤ 54.34
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'}

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Related Compounds

(3,5,5-Trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 134892606
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate
CID 71657916
2-(4-Tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate
CID 102183844

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate (CID 10827813) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OCC1=CC[C@H]2C[C@@H]1C2(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is IRXJJICHHBCPEI-CQTQIPTDSA-N. The full InChI is InChI=1S/C12H16Cl3NO/c1-11(2)8-4-3-7(9(11)5-8)6-17-10(16)12(13,14)15/h3,8-9,16H,4-6H2,1-2H3/b16-10+/t8-,9-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 296.63 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10827813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).