[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene

C15H14BrF2O3P — CID 19751870

IUPAC[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)C(F)(F)Br
InChIInChI=1S/C15H14BrF2O3P/c16-15(17,18)22(19,20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyKLMKAFZVVBLOND-UHFFFAOYSA-N
MW391.15 g/mol
LogP5.56
Rot. Bonds7

About [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene

[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene (PubChem CID 19751870) has the molecular formula C15H14BrF2O3P and a molecular weight of 391.15 g/mol. Its IUPAC name is [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene.

Molecular Properties

Compound Name[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene
PubChem CID19751870
Molecular FormulaC15H14BrF2O3P
Molecular Weight391.15 g/mol
Exact Mass389.98
IUPAC Name[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)C(F)(F)Br
InChIInChI=1S/C15H14BrF2O3P/c16-15(17,18)22(19,20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyKLMKAFZVVBLOND-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.15
LogP ≤ 55.56
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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Related Compounds

[fluoro(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 14175848
bis(phenylmethoxy)phosphorylboranuide
CID 157313450
dibenzyl hydrogen phosphate;silver
CID 85301331
[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 22392102
[hydroxy(phenylmethoxy)phosphoryl]phosphonic acid
CID 87473581
trisodium;bis(phenylmethoxy)phosphorylmethyl-dioxido-oxo-λ5-phosphane
CID 162188865
[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 22392105
[phenylmethoxy(2,2,4,4-tetramethylpentan-3-yl)phosphoryl]oxymethylbenzene
CID 173485287
bis(phenylmethoxy)phosphorylformonitrile
CID 57241641
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
[chloro(2,2,2-trichloroethoxy)phosphoryl]oxymethylbenzene
CID 134897580
benzyl tert-butyl hydrogen phosphate
CID 140989025

Frequently Asked Questions

What is the IUPAC name of [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The IUPAC name of [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene (CID 19751870) is [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene.
What is the SMILES notation for [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The canonical SMILES for [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene is O=P(OCc1ccccc1)(OCc1ccccc1)C(F)(F)Br.
What is the InChIKey of [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The InChIKey is KLMKAFZVVBLOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2O3P/c16-15(17,18)22(19,20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene?
[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene has a molecular weight of 391.15 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene is sourced from PubChem (CID 19751870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).