(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate

C9H6BrF3O2 — CID 118797027

IUPAC(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C9H6BrF3O2/c1-5-4-6(2-3-7(5)10)15-8(14)9(11,12)13/h2-4H,1H3
InChIKeyOTVVCPVVNRFBCA-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.23
Rot. Bonds1

About (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate

(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate (PubChem CID 118797027) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
PubChem CID118797027
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C9H6BrF3O2/c1-5-4-6(2-3-7(5)10)15-8(14)9(11,12)13/h2-4H,1H3
InChIKeyOTVVCPVVNRFBCA-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate
CID 162450902
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetohydrazide
CID 83135008
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 118593314
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
2-(4-bromo-3-methylphenoxy)propanamide
CID 81302434
N-[2-(4-bromo-3-methylphenoxy)ethyl]acetamide
CID 163375220
[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 91703647
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate (CID 118797027) is (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is OTVVCPVVNRFBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-5-4-6(2-3-7(5)10)15-8(14)9(11,12)13/h2-4H,1H3.
What are the key properties of (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate?
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 283.04 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 118797027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).