[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid

C17H18BrF3NO5P — CID 15940424

IUPAC[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NCP(=O)(O)O)cc2C(F)(F)F)ccc1O
InChIInChI=1S/C17H18BrF3NO5P/c1-9(2)12-7-11(3-4-15(12)23)27-16-13(17(19,20)21)5-10(6-14(16)18)22-8-28(24,25)26/h3-7,9,22-23H,8H2,1-2H3,(H2,24,25,26)
InChIKeyJTJHURDBZWMGDC-UHFFFAOYSA-N
MW484.21 g/mol
LogP5.64
Rot. Bonds6

About [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid

[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid (PubChem CID 15940424) has the molecular formula C17H18BrF3NO5P and a molecular weight of 484.21 g/mol. Its IUPAC name is [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid.

Molecular Properties

Compound Name[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid
PubChem CID15940424
Molecular FormulaC17H18BrF3NO5P
Molecular Weight484.21 g/mol
Exact Mass483.01
IUPAC Name[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NCP(=O)(O)O)cc2C(F)(F)F)ccc1O
InChIInChI=1S/C17H18BrF3NO5P/c1-9(2)12-7-11(3-4-15(12)23)27-16-13(17(19,20)21)5-10(6-14(16)18)22-8-28(24,25)26/h3-7,9,22-23H,8H2,1-2H3,(H2,24,25,26)
InChIKeyJTJHURDBZWMGDC-UHFFFAOYSA-N
XLogP5.64
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.21
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid?
The IUPAC name of [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid (CID 15940424) is [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid.
What is the SMILES notation for [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid?
The canonical SMILES for [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid is CC(C)c1cc(Oc2c(Br)cc(NCP(=O)(O)O)cc2C(F)(F)F)ccc1O.
What is the InChIKey of [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid?
The InChIKey is JTJHURDBZWMGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3NO5P/c1-9(2)12-7-11(3-4-15(12)23)27-16-13(17(19,20)21)5-10(6-14(16)18)22-8-28(24,25)26/h3-7,9,22-23H,8H2,1-2H3,(H2,24,25,26).
What are the key properties of [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid?
[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid has a molecular weight of 484.21 g/mol, XLogP of 5.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-(trifluoromethyl)anilino]methylphosphonic acid is sourced from PubChem (CID 15940424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).