N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

C9H18Cl3N2O2P — CID 46783210

IUPACN,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILES[2H]C1([2H])COP(=O)(N(CCCl)CCCl)N(CCCl)C1([2H])[2H]
InChIInChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2/i1D2,5D2
InChIKeyUMKFEPPTGMDVMI-QEOHIWEKSA-N
MW327.61 g/mol
LogP2.84
Rot. Bonds7

About N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 46783210) has the molecular formula C9H18Cl3N2O2P and a molecular weight of 327.61 g/mol. Its IUPAC name is N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound NameN,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID46783210
Molecular FormulaC9H18Cl3N2O2P
Molecular Weight327.61 g/mol
Exact Mass326.04
IUPAC NameN,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILES[2H]C1([2H])COP(=O)(N(CCCl)CCCl)N(CCCl)C1([2H])[2H]
InChIInChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2/i1D2,5D2
InChIKeyUMKFEPPTGMDVMI-QEOHIWEKSA-N
XLogP2.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 46783210) is N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is [2H]C1([2H])COP(=O)(N(CCCl)CCCl)N(CCCl)C1([2H])[2H].
What is the InChIKey of N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is UMKFEPPTGMDVMI-QEOHIWEKSA-N. The full InChI is InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2/i1D2,5D2.
What are the key properties of N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 327.61 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-tris(2-chloroethyl)-4,4,5,5-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 46783210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).