[4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate

C9H9BrF3O4P — CID 118593351

IUPAC[4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate
SMILESCOP(=O)(OC)Oc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H9BrF3O4P/c1-15-18(14,16-2)17-6-3-4-8(10)7(5-6)9(11,12)13/h3-5H,1-2H3
InChIKeyIEVYQMYWQLHJIE-UHFFFAOYSA-N
MW349.04 g/mol
LogP4.25
Rot. Bonds4

About [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate

[4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate (PubChem CID 118593351) has the molecular formula C9H9BrF3O4P and a molecular weight of 349.04 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate
PubChem CID118593351
Molecular FormulaC9H9BrF3O4P
Molecular Weight349.04 g/mol
Exact Mass347.94
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate
SMILESCOP(=O)(OC)Oc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H9BrF3O4P/c1-15-18(14,16-2)17-6-3-4-8(10)7(5-6)9(11,12)13/h3-5H,1-2H3
InChIKeyIEVYQMYWQLHJIE-UHFFFAOYSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.04
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-3-(trifluoromethyl)phenyl] dimethyl phosphate
CID 118589716
1-bromo-4-fluoro-2-(trifluoromethyl)benzene;ethane
CID 144882970
1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
CID 157010587
(3,5-ditert-butyl-4-hydroxyphenyl) dimethyl phosphate
CID 5134279
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 3858047
[4-bromo-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methanone
CID 114962483
[4-bromo-3-(trifluoromethyl)phenyl]-oxosulfanium
CID 174512968
2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde
CID 87516080
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
CID 158064528
1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene
CID 175050913

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate (CID 118593351) is [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate is COP(=O)(OC)Oc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate?
The InChIKey is IEVYQMYWQLHJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3O4P/c1-15-18(14,16-2)17-6-3-4-8(10)7(5-6)9(11,12)13/h3-5H,1-2H3.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate?
[4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate has a molecular weight of 349.04 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl] dimethyl phosphate is sourced from PubChem (CID 118593351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).