[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate

C9H6BrF3O3 — CID 131988221

IUPAC[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O3/c1-15-8(14)16-7-3-2-5(4-6(7)10)9(11,12)13/h2-4H,1H3
InChIKeyIINASLUZWKQPCK-UHFFFAOYSA-N
MW299.04 g/mol
LogP3.61
Rot. Bonds1

About [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate

[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate (PubChem CID 131988221) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
PubChem CID131988221
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O3/c1-15-8(14)16-7-3-2-5(4-6(7)10)9(11,12)13/h2-4H,1H3
InChIKeyIINASLUZWKQPCK-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid
CID 67008206
methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate
CID 75488066
methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69085214
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308
2-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methylethanamine
CID 115512098
2-bromo-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 169138139
3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
CID 116838347
1-(3-bromo-4-methoxyphenyl)-1,1-difluoropropan-2-amine
CID 116839256
bis(2,4-dibromophenyl) carbonate
CID 54492294

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate?
The IUPAC name of [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate (CID 131988221) is [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate is COC(=O)Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate?
The InChIKey is IINASLUZWKQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c1-15-8(14)16-7-3-2-5(4-6(7)10)9(11,12)13/h2-4H,1H3.
What are the key properties of [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate?
[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate has a molecular weight of 299.04 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate is sourced from PubChem (CID 131988221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).