1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol

C10H11BrF3O4P — CID 102046250

IUPAC1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol
SMILESCOP(=O)(OC)C(O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H11BrF3O4P/c1-17-19(16,18-2)9(15,10(12,13)14)7-3-5-8(11)6-4-7/h3-6,15H,1-2H3
InChIKeyPXTIEOKGNYZCPH-UHFFFAOYSA-N
MW363.07 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol

1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol (PubChem CID 102046250) has the molecular formula C10H11BrF3O4P and a molecular weight of 363.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol
PubChem CID102046250
Molecular FormulaC10H11BrF3O4P
Molecular Weight363.07 g/mol
Exact Mass361.95
IUPAC Name1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol
SMILESCOP(=O)(OC)C(O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H11BrF3O4P/c1-17-19(16,18-2)9(15,10(12,13)14)7-3-5-8(11)6-4-7/h3-6,15H,1-2H3
InChIKeyPXTIEOKGNYZCPH-UHFFFAOYSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.07
LogP ≤ 53.64
H-Bond Donors ≤ 51
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 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol?
The IUPAC name of 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol (CID 102046250) is 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol is COP(=O)(OC)C(O)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol?
The InChIKey is PXTIEOKGNYZCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3O4P/c1-17-19(16,18-2)9(15,10(12,13)14)7-3-5-8(11)6-4-7/h3-6,15H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol?
1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol has a molecular weight of 363.07 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-dimethoxyphosphoryl-2,2,2-trifluoroethanol is sourced from PubChem (CID 102046250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).