[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate

C8H12Cl3NO — CID 101363379

IUPAC[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@H](C=C)CCC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO/c1-3-5-6(4-2)13-7(12)8(9,10)11/h4,6,12H,2-3,5H2,1H3/b12-7-/t6-/m1/s1
InChIKeyVQMPPJRTDIZSJF-CVUAEOEKSA-N
MW244.55 g/mol
LogP3.71
Rot. Bonds4

About [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate

[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 101363379) has the molecular formula C8H12Cl3NO and a molecular weight of 244.55 g/mol. Its IUPAC name is [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate
PubChem CID101363379
Molecular FormulaC8H12Cl3NO
Molecular Weight244.55 g/mol
Exact Mass243.00
IUPAC Name[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@H](C=C)CCC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO/c1-3-5-6(4-2)13-7(12)8(9,10)11/h4,6,12H,2-3,5H2,1H3/b12-7-/t6-/m1/s1
InChIKeyVQMPPJRTDIZSJF-CVUAEOEKSA-N
XLogP3.71
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.55
LogP ≤ 53.71
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 [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

Pent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10513670
But-3-en-2-yl 2,2,2-trichloroethanimidate
CID 11790622
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
[(E)-hex-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 5841784
Cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate
CID 23025307
[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 176784720
Hex-3-en-2-yl 2,2,2-trichloroethanimidate
CID 316901
4,4-Dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10491468
4-Methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10681771
[(3E)-hepta-3,6-dien-2-yl] 2,2,2-trichloroethanimidate
CID 13915816
Hex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 15308862
[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 101363377

Frequently Asked Questions

What is the IUPAC name of [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate (CID 101363379) is [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(\O[C@H](C=C)CCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is VQMPPJRTDIZSJF-CVUAEOEKSA-N. The full InChI is InChI=1S/C8H12Cl3NO/c1-3-5-6(4-2)13-7(12)8(9,10)11/h4,6,12H,2-3,5H2,1H3/b12-7-/t6-/m1/s1.
What are the key properties of [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate?
[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 244.55 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 101363379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).