2,2,2-tribromoethyl 2-fluorobenzoate

C9H6Br3FO2 — CID 134101352

IUPAC2,2,2-tribromoethyl 2-fluorobenzoate
SMILESO=C(OCC(Br)(Br)Br)c1ccccc1F
InChIInChI=1S/C9H6Br3FO2/c10-9(11,12)5-15-8(14)6-3-1-2-4-7(6)13/h1-4H,5H2
InChIKeyJEGCAZJJDPQSJU-UHFFFAOYSA-N
MW404.86 g/mol
LogP3.82
Rot. Bonds2

About 2,2,2-tribromoethyl 2-fluorobenzoate

2,2,2-tribromoethyl 2-fluorobenzoate (PubChem CID 134101352) has the molecular formula C9H6Br3FO2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 2,2,2-tribromoethyl 2-fluorobenzoate.

Molecular Properties

Compound Name2,2,2-tribromoethyl 2-fluorobenzoate
PubChem CID134101352
Molecular FormulaC9H6Br3FO2
Molecular Weight404.86 g/mol
Exact Mass401.79
IUPAC Name2,2,2-tribromoethyl 2-fluorobenzoate
SMILESO=C(OCC(Br)(Br)Br)c1ccccc1F
InChIInChI=1S/C9H6Br3FO2/c10-9(11,12)5-15-8(14)6-3-1-2-4-7(6)13/h1-4H,5H2
InChIKeyJEGCAZJJDPQSJU-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 53.82
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

2,2,2-tribromoethyl 2-chlorobenzoate
CID 134101353
bromo 2-fluorobenzoate
CID 68843510
(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
3-methoxypropyl 2-fluorobenzoate
CID 63297243
tridecyl 2-fluorobenzoate
CID 579690
pent-4-ynyl 2-fluorobenzoate
CID 87443524
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511316
tridec-2-ynyl 2-fluorobenzoate
CID 530975
[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate
CID 58726998

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromoethyl 2-fluorobenzoate?
The IUPAC name of 2,2,2-tribromoethyl 2-fluorobenzoate (CID 134101352) is 2,2,2-tribromoethyl 2-fluorobenzoate.
What is the SMILES notation for 2,2,2-tribromoethyl 2-fluorobenzoate?
The canonical SMILES for 2,2,2-tribromoethyl 2-fluorobenzoate is O=C(OCC(Br)(Br)Br)c1ccccc1F.
What is the InChIKey of 2,2,2-tribromoethyl 2-fluorobenzoate?
The InChIKey is JEGCAZJJDPQSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br3FO2/c10-9(11,12)5-15-8(14)6-3-1-2-4-7(6)13/h1-4H,5H2.
What are the key properties of 2,2,2-tribromoethyl 2-fluorobenzoate?
2,2,2-tribromoethyl 2-fluorobenzoate has a molecular weight of 404.86 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromoethyl 2-fluorobenzoate is sourced from PubChem (CID 134101352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).