(E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine

C14H20F2NO3P — CID 59127641

IUPAC(E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine
SMILESCCOP(=O)(OCC)C(CC(F)F)/N=C/c1ccccc1
InChIInChI=1S/C14H20F2NO3P/c1-3-19-21(18,20-4-2)14(10-13(15)16)17-11-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/b17-11+
InChIKeyGCISVXXOFYKAFQ-GZTJUZNOSA-N
MW319.29 g/mol
LogP4.35
Rot. Bonds9

About (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine

(E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine (PubChem CID 59127641) has the molecular formula C14H20F2NO3P and a molecular weight of 319.29 g/mol. Its IUPAC name is (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine
PubChem CID59127641
Molecular FormulaC14H20F2NO3P
Molecular Weight319.29 g/mol
Exact Mass319.11
IUPAC Name(E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine
SMILESCCOP(=O)(OCC)C(CC(F)F)/N=C/c1ccccc1
InChIInChI=1S/C14H20F2NO3P/c1-3-19-21(18,20-4-2)14(10-13(15)16)17-11-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/b17-11+
InChIKeyGCISVXXOFYKAFQ-GZTJUZNOSA-N
XLogP4.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine?
The IUPAC name of (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine (CID 59127641) is (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine.
What is the SMILES notation for (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine?
The canonical SMILES for (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine is CCOP(=O)(OCC)C(CC(F)F)/N=C/c1ccccc1.
What is the InChIKey of (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine?
The InChIKey is GCISVXXOFYKAFQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C14H20F2NO3P/c1-3-19-21(18,20-4-2)14(10-13(15)16)17-11-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/b17-11+.
What are the key properties of (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine?
(E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine has a molecular weight of 319.29 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-diethoxyphosphoryl-3,3-difluoropropyl)-1-phenylmethanimine is sourced from PubChem (CID 59127641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).