fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid

C20H26FO3P — CID 15941716

IUPACfluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
SMILESCc1cc(CP(=O)(O)CF)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C20H26FO3P/c1-13(2)18-9-16(5-6-20(18)22)10-19-14(3)7-17(8-15(19)4)11-25(23,24)12-21/h5-9,13,22H,10-12H2,1-4H3,(H,23,24)
InChIKeyHCHSRXCMEIDEIV-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.42
Rot. Bonds6

About fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid

fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid (PubChem CID 15941716) has the molecular formula C20H26FO3P and a molecular weight of 364.40 g/mol. Its IUPAC name is fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid.

Molecular Properties

Compound Namefluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
PubChem CID15941716
Molecular FormulaC20H26FO3P
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namefluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
SMILESCc1cc(CP(=O)(O)CF)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C20H26FO3P/c1-13(2)18-9-16(5-6-20(18)22)10-19-14(3)7-17(8-15(19)4)11-25(23,24)12-21/h5-9,13,22H,10-12H2,1-4H3,(H,23,24)
InChIKeyHCHSRXCMEIDEIV-UHFFFAOYSA-N
XLogP5.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
CID 15942413
N,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
CID 68534477
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid
CID 68957710
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
CID 15942558
[2-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]-propylphosphinic acid
CID 68954892
2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid
CID 68534431
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 174560749
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161

Frequently Asked Questions

What is the IUPAC name of fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid?
The IUPAC name of fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid (CID 15941716) is fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid.
What is the SMILES notation for fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid?
The canonical SMILES for fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid is Cc1cc(CP(=O)(O)CF)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid?
The InChIKey is HCHSRXCMEIDEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FO3P/c1-13(2)18-9-16(5-6-20(18)22)10-19-14(3)7-17(8-15(19)4)11-25(23,24)12-21/h5-9,13,22H,10-12H2,1-4H3,(H,23,24).
What are the key properties of fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid?
fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid has a molecular weight of 364.40 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid is sourced from PubChem (CID 15941716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).