1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene

C16H23BrF3O3P — CID 18510252

IUPAC1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CBr)cc1F
InChIInChI=1S/C16H23BrF3O3P/c1-14(2,3)22-24(21,23-15(4,5)6)16(19,20)12-8-7-11(10-17)9-13(12)18/h7-9H,10H2,1-6H3
InChIKeyBEASDMCSEGLJOY-UHFFFAOYSA-N
MW431.23 g/mol
LogP6.59
Rot. Bonds5

About 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene

1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene (PubChem CID 18510252) has the molecular formula C16H23BrF3O3P and a molecular weight of 431.23 g/mol. Its IUPAC name is 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene
PubChem CID18510252
Molecular FormulaC16H23BrF3O3P
Molecular Weight431.23 g/mol
Exact Mass430.05
IUPAC Name1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CBr)cc1F
InChIInChI=1S/C16H23BrF3O3P/c1-14(2,3)22-24(21,23-15(4,5)6)16(19,20)12-8-7-11(10-17)9-13(12)18/h7-9H,10H2,1-6H3
InChIKeyBEASDMCSEGLJOY-UHFFFAOYSA-N
XLogP6.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.23
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene?
The IUPAC name of 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene (CID 18510252) is 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene.
What is the SMILES notation for 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene?
The canonical SMILES for 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene is CC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CBr)cc1F.
What is the InChIKey of 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene?
The InChIKey is BEASDMCSEGLJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3O3P/c1-14(2,3)22-24(21,23-15(4,5)6)16(19,20)12-8-7-11(10-17)9-13(12)18/h7-9H,10H2,1-6H3.
What are the key properties of 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene?
1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene has a molecular weight of 431.23 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene is sourced from PubChem (CID 18510252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).