(4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine

C12H11Cl3INO — CID 135058033

IUPAC(4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine
SMILESClC(Cl)(Cl)C1=N[C@](CI)(c2ccccc2)CCO1
InChIInChI=1S/C12H11Cl3INO/c13-12(14,15)10-17-11(8-16,6-7-18-10)9-4-2-1-3-5-9/h1-5H,6-8H2/t11-/m1/s1
InChIKeyKWFVGBSCCAXTTB-LLVKDONJSA-N
MW418.49 g/mol
LogP4.51
Rot. Bonds2

About (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine

(4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine (PubChem CID 135058033) has the molecular formula C12H11Cl3INO and a molecular weight of 418.49 g/mol. Its IUPAC name is (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine.

Molecular Properties

Compound Name(4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine
PubChem CID135058033
Molecular FormulaC12H11Cl3INO
Molecular Weight418.49 g/mol
Exact Mass416.90
IUPAC Name(4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine
SMILESClC(Cl)(Cl)C1=N[C@](CI)(c2ccccc2)CCO1
InChIInChI=1S/C12H11Cl3INO/c13-12(14,15)10-17-11(8-16,6-7-18-10)9-4-2-1-3-5-9/h1-5H,6-8H2/t11-/m1/s1
InChIKeyKWFVGBSCCAXTTB-LLVKDONJSA-N
XLogP4.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine?
The IUPAC name of (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine (CID 135058033) is (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine.
What is the SMILES notation for (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine?
The canonical SMILES for (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine is ClC(Cl)(Cl)C1=N[C@](CI)(c2ccccc2)CCO1.
What is the InChIKey of (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine?
The InChIKey is KWFVGBSCCAXTTB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H11Cl3INO/c13-12(14,15)10-17-11(8-16,6-7-18-10)9-4-2-1-3-5-9/h1-5H,6-8H2/t11-/m1/s1.
What are the key properties of (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine?
(4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine has a molecular weight of 418.49 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(iodomethyl)-4-phenyl-2-(trichloromethyl)-5,6-dihydro-1,3-oxazine is sourced from PubChem (CID 135058033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).