3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide

C16H11Br2F3O2 — CID 121367531

IUPAC3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
SMILESCc1ccc(OCc2c(Br)cccc2C(=O)Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H11Br2F3O2/c1-9-5-6-14(12(7-9)16(19,20)21)23-8-11-10(15(18)22)3-2-4-13(11)17/h2-7H,8H2,1H3
InChIKeyYCJBIUSVLIHZSU-UHFFFAOYSA-N
MW452.06 g/mol
LogP5.89
Rot. Bonds4

About 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide

3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide (PubChem CID 121367531) has the molecular formula C16H11Br2F3O2 and a molecular weight of 452.06 g/mol. Its IUPAC name is 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide.

Molecular Properties

Compound Name3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
PubChem CID121367531
Molecular FormulaC16H11Br2F3O2
Molecular Weight452.06 g/mol
Exact Mass449.91
IUPAC Name3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
SMILESCc1ccc(OCc2c(Br)cccc2C(=O)Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H11Br2F3O2/c1-9-5-6-14(12(7-9)16(19,20)21)23-8-11-10(15(18)22)3-2-4-13(11)17/h2-7H,8H2,1H3
InChIKeyYCJBIUSVLIHZSU-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.06
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367605
3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
CID 121367503
propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367607
propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367634
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038830
N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144932627
methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587819
methyl N-[2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038342
1-(fluoromethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 145450835
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide?
The IUPAC name of 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide (CID 121367531) is 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide.
What is the SMILES notation for 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide?
The canonical SMILES for 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide is Cc1ccc(OCc2c(Br)cccc2C(=O)Br)c(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide?
The InChIKey is YCJBIUSVLIHZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2F3O2/c1-9-5-6-14(12(7-9)16(19,20)21)23-8-11-10(15(18)22)3-2-4-13(11)17/h2-7H,8H2,1H3.
What are the key properties of 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide?
3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide has a molecular weight of 452.06 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide is sourced from PubChem (CID 121367531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).