1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane

C14H27Cl3NO3P — CID 4605602

IUPAC1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane
SMILESCCCOP(=O)(OCCC)C(N1CCCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H27Cl3NO3P/c1-3-11-20-22(19,21-12-4-2)13(14(15,16)17)18-9-7-5-6-8-10-18/h13H,3-12H2,1-2H3
InChIKeyDLOMDQYGBHTUPF-UHFFFAOYSA-N
MW394.71 g/mol
LogP5.61
Rot. Bonds8

About 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane

1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane (PubChem CID 4605602) has the molecular formula C14H27Cl3NO3P and a molecular weight of 394.71 g/mol. Its IUPAC name is 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane.

Molecular Properties

Compound Name1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane
PubChem CID4605602
Molecular FormulaC14H27Cl3NO3P
Molecular Weight394.71 g/mol
Exact Mass393.08
IUPAC Name1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane
SMILESCCCOP(=O)(OCCC)C(N1CCCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H27Cl3NO3P/c1-3-11-20-22(19,21-12-4-2)13(14(15,16)17)18-9-7-5-6-8-10-18/h13H,3-12H2,1-2H3
InChIKeyDLOMDQYGBHTUPF-UHFFFAOYSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.71
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane?
The IUPAC name of 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane (CID 4605602) is 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane.
What is the SMILES notation for 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane?
The canonical SMILES for 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane is CCCOP(=O)(OCCC)C(N1CCCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane?
The InChIKey is DLOMDQYGBHTUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Cl3NO3P/c1-3-11-20-22(19,21-12-4-2)13(14(15,16)17)18-9-7-5-6-8-10-18/h13H,3-12H2,1-2H3.
What are the key properties of 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane?
1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane has a molecular weight of 394.71 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trichloro-1-dipropoxyphosphorylethyl)azepane is sourced from PubChem (CID 4605602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).