butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid

C13H20F2NO3P — CID 87136258

IUPACbutan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid
SMILESCCNc1cccc(C(F)(F)P(=O)(O)OC(C)CC)c1
InChIInChI=1S/C13H20F2NO3P/c1-4-10(3)19-20(17,18)13(14,15)11-7-6-8-12(9-11)16-5-2/h6-10,16H,4-5H2,1-3H3,(H,17,18)
InChIKeyWUXYQRFLEGPUBY-UHFFFAOYSA-N
MW307.28 g/mol
LogP4.17
Rot. Bonds7

About butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid

butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid (PubChem CID 87136258) has the molecular formula C13H20F2NO3P and a molecular weight of 307.28 g/mol. Its IUPAC name is butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid
PubChem CID87136258
Molecular FormulaC13H20F2NO3P
Molecular Weight307.28 g/mol
Exact Mass307.11
IUPAC Namebutan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid
SMILESCCNc1cccc(C(F)(F)P(=O)(O)OC(C)CC)c1
InChIInChI=1S/C13H20F2NO3P/c1-4-10(3)19-20(17,18)13(14,15)11-7-6-8-12(9-11)16-5-2/h6-10,16H,4-5H2,1-3H3,(H,17,18)
InChIKeyWUXYQRFLEGPUBY-UHFFFAOYSA-N
XLogP4.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid (CID 87136258) is butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid is CCNc1cccc(C(F)(F)P(=O)(O)OC(C)CC)c1.
What is the InChIKey of butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid?
The InChIKey is WUXYQRFLEGPUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2NO3P/c1-4-10(3)19-20(17,18)13(14,15)11-7-6-8-12(9-11)16-5-2/h6-10,16H,4-5H2,1-3H3,(H,17,18).
What are the key properties of butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid?
butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid has a molecular weight of 307.28 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[[3-(ethylamino)phenyl]-difluoromethyl]phosphinic acid is sourced from PubChem (CID 87136258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).