1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate

C10H8BrF3O2 — CID 91703444

IUPAC1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C10H8BrF3O2/c1-6(16-9(15)10(12,13)14)7-3-2-4-8(11)5-7/h2-6H,1H3
InChIKeyXDTOUXWZHTVQEB-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.62
Rot. Bonds2

About 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate

1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate (PubChem CID 91703444) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate
PubChem CID91703444
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C10H8BrF3O2/c1-6(16-9(15)10(12,13)14)7-3-2-4-8(11)5-7/h2-6H,1H3
InChIKeyXDTOUXWZHTVQEB-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate (CID 91703444) is 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is XDTOUXWZHTVQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-6(16-9(15)10(12,13)14)7-3-2-4-8(11)5-7/h2-6H,1H3.
What are the key properties of 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate?
1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 297.07 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91703444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).