[[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid

C11H12BrF2O4P — CID 10108956

IUPAC[[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid
SMILESC=CCC(O)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C11H12BrF2O4P/c1-2-3-10(15)7-4-5-8(9(12)6-7)11(13,14)19(16,17)18/h2,4-6,10,15H,1,3H2,(H2,16,17,18)
InChIKeyQOTUVNWLFVEFBA-UHFFFAOYSA-N
MW357.09 g/mol
LogP3.29
Rot. Bonds5

About [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10108956) has the molecular formula C11H12BrF2O4P and a molecular weight of 357.09 g/mol. Its IUPAC name is [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10108956
Molecular FormulaC11H12BrF2O4P
Molecular Weight357.09 g/mol
Exact Mass355.96
IUPAC Name[[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid
SMILESC=CCC(O)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C11H12BrF2O4P/c1-2-3-10(15)7-4-5-8(9(12)6-7)11(13,14)19(16,17)18/h2,4-6,10,15H,1,3H2,(H2,16,17,18)
InChIKeyQOTUVNWLFVEFBA-UHFFFAOYSA-N
XLogP3.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Bromophenyl)-2,2,2-trifluoroethan-1-ol
CID 23423062
1-(3-Bromo-4-methylphenyl)ethan-1-ol
CID 21940332
[2-Bromo-4-(trifluoromethyl)phenyl]methanol
CID 2779289
1-(2-Bromophenyl)-2,2,2-trifluoroethanol
CID 57582369
(2-Bromo-4-hydroxymethylphenyl)methanol
CID 18676617
1-(2-Bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156764864
(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethan-1-ol
CID 86324665
(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol
CID 25033757
1-(4-Bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol
CID 102046250
[5-Bromo-4-(1,1-difluoroethyl)-2-fluorophenyl]-phenylmethanol
CID 138965301
1-(3-Bromophenyl)-3,3-difluoropropan-1-ol
CID 176437790
1-(2-Bromophenyl)-2,2-difluorobut-3-en-1-ol
CID 10945258

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid (CID 10108956) is [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid is C=CCC(O)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is QOTUVNWLFVEFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2O4P/c1-2-3-10(15)7-4-5-8(9(12)6-7)11(13,14)19(16,17)18/h2,4-6,10,15H,1,3H2,(H2,16,17,18).
What are the key properties of [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 357.09 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10108956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).