[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate

C18H24Cl6N2O2 — CID 154586037

IUPAC[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1C[C@@H]2CC[C@H]1C2)C(Cl)(Cl)Cl.[H]/N=C(/O[C@H]1C[C@H]2CC[C@@H]1C2)C(Cl)(Cl)Cl
InChIInChI=1S/2C9H12Cl3NO/c2*10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h2*5-7,13H,1-4H2/b2*13-8+/t2*5-,6+,7-/m10/s1
InChIKeyFQIZFQPQLLIJDY-HLOMQBMVSA-N
MW513.12 g/mol
LogP7.08
Rot. Bonds2

About [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate

[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate (PubChem CID 154586037) has the molecular formula C18H24Cl6N2O2 and a molecular weight of 513.12 g/mol. Its IUPAC name is [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate
PubChem CID154586037
Molecular FormulaC18H24Cl6N2O2
Molecular Weight513.12 g/mol
Exact Mass510.00
IUPAC Name[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1C[C@@H]2CC[C@H]1C2)C(Cl)(Cl)Cl.[H]/N=C(/O[C@H]1C[C@H]2CC[C@@H]1C2)C(Cl)(Cl)Cl
InChIInChI=1S/2C9H12Cl3NO/c2*10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h2*5-7,13H,1-4H2/b2*13-8+/t2*5-,6+,7-/m10/s1
InChIKeyFQIZFQPQLLIJDY-HLOMQBMVSA-N
XLogP7.08
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.12
LogP ≤ 57.08
H-Bond Donors ≤ 52
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'}

Analyze [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

2-bicyclo[2.2.1]heptanyloxymethanedithioic acid
CID 511673
2-bicyclo[2.2.1]heptanyl N-[amino(2-bicyclo[2.2.1]heptanyloxy)methylidene]carbamimidate
CID 68503057
2-(2-bicyclo[2.2.1]heptanyloxy)bicyclo[2.2.1]heptane
CID 22404545
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469
4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 18389358
2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol
CID 101213013
[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
CID 46700884
2-[amino(2-bicyclo[2.2.1]heptanyloxy)phosphinothioyl]oxybicyclo[2.2.1]heptane
CID 91238700

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate (CID 154586037) is [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1C[C@@H]2CC[C@H]1C2)C(Cl)(Cl)Cl.[H]/N=C(/O[C@H]1C[C@H]2CC[C@@H]1C2)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate?
The InChIKey is FQIZFQPQLLIJDY-HLOMQBMVSA-N. The full InChI is InChI=1S/2C9H12Cl3NO/c2*10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h2*5-7,13H,1-4H2/b2*13-8+/t2*5-,6+,7-/m10/s1.
What are the key properties of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate?
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate has a molecular weight of 513.12 g/mol, XLogP of 7.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 154586037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).