1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane

C12H15F2N2O3P — CID 91137812

IUPAC1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane
SMILESCCOP1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H15F2N2O3P/c1-2-19-20-5-3-15(4-6-20)12-10(13)7-9(16(17)18)8-11(12)14/h7-8H,2-6H2,1H3
InChIKeyCAULTZRSOVTUMG-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.13
Rot. Bonds4

About 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane

1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane (PubChem CID 91137812) has the molecular formula C12H15F2N2O3P and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane.

Molecular Properties

Compound Name1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane
PubChem CID91137812
Molecular FormulaC12H15F2N2O3P
Molecular Weight304.23 g/mol
Exact Mass304.08
IUPAC Name1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane
SMILESCCOP1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H15F2N2O3P/c1-2-19-20-5-3-15(4-6-20)12-10(13)7-9(16(17)18)8-11(12)14/h7-8H,2-6H2,1H3
InChIKeyCAULTZRSOVTUMG-UHFFFAOYSA-N
XLogP3.13
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane?
The IUPAC name of 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane (CID 91137812) is 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane.
What is the SMILES notation for 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane?
The canonical SMILES for 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane is CCOP1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane?
The InChIKey is CAULTZRSOVTUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N2O3P/c1-2-19-20-5-3-15(4-6-20)12-10(13)7-9(16(17)18)8-11(12)14/h7-8H,2-6H2,1H3.
What are the key properties of 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane?
1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane has a molecular weight of 304.23 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane is sourced from PubChem (CID 91137812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).