[4-(trifluoromethyl)phenyl]methyl 2-bromoacetate

C10H8BrF3O2 — CID 162539611

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-bromoacetate
SMILESO=C(CBr)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8BrF3O2/c11-5-9(15)16-6-7-1-3-8(4-2-7)10(12,13)14/h1-4H,5-6H2
InChIKeyDGDAKYLUPBOTNP-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.14
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate

[4-(trifluoromethyl)phenyl]methyl 2-bromoacetate (PubChem CID 162539611) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-bromoacetate
PubChem CID162539611
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-bromoacetate
SMILESO=C(CBr)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8BrF3O2/c11-5-9(15)16-6-7-1-3-8(4-2-7)10(12,13)14/h1-4H,5-6H2
InChIKeyDGDAKYLUPBOTNP-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl acetate
CID 8785
Benzyl bromoacetate
CID 62576
Benzenemethanol, 4-methyl-, 1-acetate
CID 75187
Benzyl 2-bromopropanoate
CID 298874
Benzenemethanol, alpha,4-dimethyl-, 1-acetate
CID 89214
Benzyl 2-bromo-2,2-difluoroacetate
CID 10378165
Benzyl 2,4-dibromobutanoate
CID 4338264
Benzyl 2,2,2-trifluoroacetate
CID 561775
4-Methylbenzyl alcohol, trifluoroacetate
CID 13975081
4-Fluorobenzyl acetate
CID 14793785
Acetic acid 4-(trifluoromethyl)benzyl ester
CID 14921467
Formic acid, (4-(trifluoromethyl)phenyl)methyl ester
CID 21804613

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate (CID 162539611) is [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate is O=C(CBr)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate?
The InChIKey is DGDAKYLUPBOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c11-5-9(15)16-6-7-1-3-8(4-2-7)10(12,13)14/h1-4H,5-6H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate?
[4-(trifluoromethyl)phenyl]methyl 2-bromoacetate has a molecular weight of 297.07 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-bromoacetate is sourced from PubChem (CID 162539611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).