[(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate

C11H16Cl3NO — CID 146163128

IUPAC[(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C)C1=C(C)CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO/c1-7-5-3-4-6-9(7)8(2)16-10(15)11(12,13)14/h8,15H,3-6H2,1-2H3/b15-10+/t8-/m0/s1
InChIKeyPWSPTRKWWAFCMW-GDKSVXJGSA-N
MW284.61 g/mol
LogP4.63
Rot. Bonds2

About [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate

[(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate (PubChem CID 146163128) has the molecular formula C11H16Cl3NO and a molecular weight of 284.61 g/mol. Its IUPAC name is [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate
PubChem CID146163128
Molecular FormulaC11H16Cl3NO
Molecular Weight284.61 g/mol
Exact Mass283.03
IUPAC Name[(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C)C1=C(C)CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO/c1-7-5-3-4-6-9(7)8(2)16-10(15)11(12,13)14/h8,15H,3-6H2,1-2H3/b15-10+/t8-/m0/s1
InChIKeyPWSPTRKWWAFCMW-GDKSVXJGSA-N
XLogP4.63
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.61
LogP ≤ 54.63
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 [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 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

(3-Methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 10658772

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate (CID 146163128) is [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H](C)C1=C(C)CCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate?
The InChIKey is PWSPTRKWWAFCMW-GDKSVXJGSA-N. The full InChI is InChI=1S/C11H16Cl3NO/c1-7-5-3-4-6-9(7)8(2)16-10(15)11(12,13)14/h8,15H,3-6H2,1-2H3/b15-10+/t8-/m0/s1.
What are the key properties of [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate?
[(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate has a molecular weight of 284.61 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 146163128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).