[3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid

C21H27ClF2NO3PS — CID 90218187

IUPAC[3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)CCNCc1ccc(SCCCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H27ClF2NO3PS/c22-19-15-18(16-25-13-12-21(23,24)29(26,27)28)10-11-20(19)30-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15,25H,2,5-6,9,12-14,16H2,(H2,26,27,28)
InChIKeyGZEUJFSPICIMEG-UHFFFAOYSA-N
MW477.94 g/mol
LogP6.10
Rot. Bonds13

About [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid

[3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid (PubChem CID 90218187) has the molecular formula C21H27ClF2NO3PS and a molecular weight of 477.94 g/mol. Its IUPAC name is [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid
PubChem CID90218187
Molecular FormulaC21H27ClF2NO3PS
Molecular Weight477.94 g/mol
Exact Mass477.11
IUPAC Name[3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)CCNCc1ccc(SCCCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H27ClF2NO3PS/c22-19-15-18(16-25-13-12-21(23,24)29(26,27)28)10-11-20(19)30-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15,25H,2,5-6,9,12-14,16H2,(H2,26,27,28)
InChIKeyGZEUJFSPICIMEG-UHFFFAOYSA-N
XLogP6.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 56.10
H-Bond Donors ≤ 53
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 [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid?
The IUPAC name of [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid (CID 90218187) is [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid.
What is the SMILES notation for [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid?
The canonical SMILES for [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid is O=P(O)(O)C(F)(F)CCNCc1ccc(SCCCCCc2ccccc2)c(Cl)c1.
What is the InChIKey of [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid?
The InChIKey is GZEUJFSPICIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF2NO3PS/c22-19-15-18(16-25-13-12-21(23,24)29(26,27)28)10-11-20(19)30-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15,25H,2,5-6,9,12-14,16H2,(H2,26,27,28).
What are the key properties of [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid?
[3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid has a molecular weight of 477.94 g/mol, XLogP of 6.10, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid is sourced from PubChem (CID 90218187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).