1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene

C9H10BrF2O3P — CID 15359632

IUPAC1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene
SMILESCOP(=O)(OC)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrF2O3P/c1-14-16(13,15-2)9(11,12)7-3-5-8(10)6-4-7/h3-6H,1-2H3
InChIKeyWIWLBVDGTMAHRP-UHFFFAOYSA-N
MW315.05 g/mol
LogP3.98
Rot. Bonds4

About 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene

1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene (PubChem CID 15359632) has the molecular formula C9H10BrF2O3P and a molecular weight of 315.05 g/mol. Its IUPAC name is 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene
PubChem CID15359632
Molecular FormulaC9H10BrF2O3P
Molecular Weight315.05 g/mol
Exact Mass313.95
IUPAC Name1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene
SMILESCOP(=O)(OC)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrF2O3P/c1-14-16(13,15-2)9(11,12)7-3-5-8(10)6-4-7/h3-6H,1-2H3
InChIKeyWIWLBVDGTMAHRP-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.05
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene?
The IUPAC name of 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene (CID 15359632) is 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene?
The canonical SMILES for 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene is COP(=O)(OC)C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene?
The InChIKey is WIWLBVDGTMAHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2O3P/c1-14-16(13,15-2)9(11,12)7-3-5-8(10)6-4-7/h3-6H,1-2H3.
What are the key properties of 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene?
1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene has a molecular weight of 315.05 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]benzene is sourced from PubChem (CID 15359632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).