3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid

C23H32BrFNO3PS — CID 90218584

IUPAC3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1Br)c1ccccc1F
InChIInChI=1S/C23H32BrFNO3PS/c1-23(2,19-8-3-4-9-21(19)25)12-5-6-15-31-22-11-10-18(16-20(22)24)17-26-13-7-14-30(27,28)29/h3-4,8-11,16,26H,5-7,12-15,17H2,1-2H3,(H2,27,28,29)
InChIKeyNPAVHTHCNQMHFW-UHFFFAOYSA-N
MW532.46 g/mol
LogP6.49
Rot. Bonds13

About 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid

3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid (PubChem CID 90218584) has the molecular formula C23H32BrFNO3PS and a molecular weight of 532.46 g/mol. Its IUPAC name is 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
PubChem CID90218584
Molecular FormulaC23H32BrFNO3PS
Molecular Weight532.46 g/mol
Exact Mass531.10
IUPAC Name3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1Br)c1ccccc1F
InChIInChI=1S/C23H32BrFNO3PS/c1-23(2,19-8-3-4-9-21(19)25)12-5-6-15-31-22-11-10-18(16-20(22)24)17-26-13-7-14-30(27,28)29/h3-4,8-11,16,26H,5-7,12-15,17H2,1-2H3,(H2,27,28,29)
InChIKeyNPAVHTHCNQMHFW-UHFFFAOYSA-N
XLogP6.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 56.49
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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Related Compounds

3-[[3-Fluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218186
3-[[3-Fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218228
3-[[2,5-Difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218380
3-[[2-Bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218422
3-[[2,5-Difluoro-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218436
3-[[3-Fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218458
3-[[3-Bromo-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218475
3-[[5-Bromo-2-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218495
3-[[2,5-Difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218499
3-[[3-Bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218508
3-[[3-Fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218510
3-[[2,5-Difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218511

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid (CID 90218584) is 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid is CC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1Br)c1ccccc1F.
What is the InChIKey of 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The InChIKey is NPAVHTHCNQMHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrFNO3PS/c1-23(2,19-8-3-4-9-21(19)25)12-5-6-15-31-22-11-10-18(16-20(22)24)17-26-13-7-14-30(27,28)29/h3-4,8-11,16,26H,5-7,12-15,17H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid has a molecular weight of 532.46 g/mol, XLogP of 6.49, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).