1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene

C12H18BrO3P — CID 100953017

IUPAC1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
SMILESCCOP(=O)(OCC)C(Br)c1cccc(C)c1
InChIInChI=1S/C12H18BrO3P/c1-4-15-17(14,16-5-2)12(13)11-8-6-7-10(3)9-11/h6-9,12H,4-5H2,1-3H3
InChIKeyXMNIFZAMLPLENU-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.65
Rot. Bonds6

About 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene

1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene (PubChem CID 100953017) has the molecular formula C12H18BrO3P and a molecular weight of 321.15 g/mol. Its IUPAC name is 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
PubChem CID100953017
Molecular FormulaC12H18BrO3P
Molecular Weight321.15 g/mol
Exact Mass320.02
IUPAC Name1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
SMILESCCOP(=O)(OCC)C(Br)c1cccc(C)c1
InChIInChI=1S/C12H18BrO3P/c1-4-15-17(14,16-5-2)12(13)11-8-6-7-10(3)9-11/h6-9,12H,4-5H2,1-3H3
InChIKeyXMNIFZAMLPLENU-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.65
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

(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
CID 23420875
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene
CID 54219475
[bromo(phenyl)methyl]-ethoxyphosphinic acid
CID 88730556
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
CID 116500337
1-(3-methylphenyl)-1-propoxypropan-2-one
CID 83225723
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine
CID 171191706
(R)-diethoxyphosphoryl-(3-methoxyphenyl)methanamine
CID 171192082

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene?
The IUPAC name of 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene (CID 100953017) is 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene.
What is the SMILES notation for 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene?
The canonical SMILES for 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene is CCOP(=O)(OCC)C(Br)c1cccc(C)c1.
What is the InChIKey of 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene?
The InChIKey is XMNIFZAMLPLENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrO3P/c1-4-15-17(14,16-5-2)12(13)11-8-6-7-10(3)9-11/h6-9,12H,4-5H2,1-3H3.
What are the key properties of 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene?
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene has a molecular weight of 321.15 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene is sourced from PubChem (CID 100953017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).