[2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate

C10H8BrF3O2 — CID 14921816

IUPAC[2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccccc1CBr)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c11-5-7-3-1-2-4-8(7)6-16-9(15)10(12,13)14/h1-4H,5-6H2
InChIKeyLUPSSUVOZWOSBX-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.19
Rot. Bonds3

About [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate

[2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 14921816) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID14921816
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name[2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccccc1CBr)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c11-5-7-3-1-2-4-8(7)6-16-9(15)10(12,13)14/h1-4H,5-6H2
InChIKeyLUPSSUVOZWOSBX-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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 bromoacetate
CID 62576
O-Methylbenzyl acetate
CID 87085
Benzyl 2-bromopropanoate
CID 298874
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
3-Fluorobenzyl acetate
CID 57718386
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 131853254
Benzyl 4-bromobutanoate
CID 3832489

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate (CID 14921816) is [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate is O=C(OCc1ccccc1CBr)C(F)(F)F.
What is the InChIKey of [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is LUPSSUVOZWOSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c11-5-7-3-1-2-4-8(7)6-16-9(15)10(12,13)14/h1-4H,5-6H2.
What are the key properties of [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate?
[2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 297.07 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14921816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).