[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

C15H21BrF2NO3PS — CID 18374506

IUPAC[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCCN2CCCCC2)cc1Br
InChIInChI=1S/C15H21BrF2NO3PS/c16-14-10-12(4-5-13(14)15(17,18)23(20,21)22)11-24-9-8-19-6-2-1-3-7-19/h4-5,10H,1-3,6-9,11H2,(H2,20,21,22)
InChIKeyWCIGOQMGXUZRFX-UHFFFAOYSA-N
MW444.28 g/mol
LogP4.40
Rot. Bonds7

About [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18374506) has the molecular formula C15H21BrF2NO3PS and a molecular weight of 444.28 g/mol. Its IUPAC name is [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID18374506
Molecular FormulaC15H21BrF2NO3PS
Molecular Weight444.28 g/mol
Exact Mass443.01
IUPAC Name[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCCN2CCCCC2)cc1Br
InChIInChI=1S/C15H21BrF2NO3PS/c16-14-10-12(4-5-13(14)15(17,18)23(20,21)22)11-24-9-8-19-6-2-1-3-7-19/h4-5,10H,1-3,6-9,11H2,(H2,20,21,22)
InChIKeyWCIGOQMGXUZRFX-UHFFFAOYSA-N
XLogP4.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (CID 18374506) is [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSCCN2CCCCC2)cc1Br.
What is the InChIKey of [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WCIGOQMGXUZRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2NO3PS/c16-14-10-12(4-5-13(14)15(17,18)23(20,21)22)11-24-9-8-19-6-2-1-3-7-19/h4-5,10H,1-3,6-9,11H2,(H2,20,21,22).
What are the key properties of [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 444.28 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18374506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).