5-(2-bromoethyl)-1,2,3-trifluorobenzene

C8H6BrF3 — CID 22913642

IUPAC5-(2-bromoethyl)-1,2,3-trifluorobenzene
SMILESFc1cc(CCBr)cc(F)c1F
InChIInChI=1S/C8H6BrF3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4H,1-2H2
InChIKeyLPIPCUJEZWXEED-UHFFFAOYSA-N
MW239.03 g/mol
LogP3.04
Rot. Bonds2

About 5-(2-bromoethyl)-1,2,3-trifluorobenzene

5-(2-bromoethyl)-1,2,3-trifluorobenzene (PubChem CID 22913642) has the molecular formula C8H6BrF3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 5-(2-bromoethyl)-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-(2-bromoethyl)-1,2,3-trifluorobenzene
PubChem CID22913642
Molecular FormulaC8H6BrF3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name5-(2-bromoethyl)-1,2,3-trifluorobenzene
SMILESFc1cc(CCBr)cc(F)c1F
InChIInChI=1S/C8H6BrF3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4H,1-2H2
InChIKeyLPIPCUJEZWXEED-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(3,4,5-trifluorophenyl)ethanamine
CID 64866186
6-(3,4,5-trifluorophenyl)hexan-1-ol
CID 174855228
4-(2-bromoethyl)-2-fluoro-1-propylbenzene
CID 19988249
ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene
CID 145128003
(3,4,5-trifluorophenyl)methanamine;hydrochloride
CID 86064922
2,3-difluoro-5-propylphenol;ethane
CID 143889142
4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
CID 174530184
N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine
CID 155699615
2-(3,4,5-trifluorophenyl)acetaldehyde
CID 53403555
2-(bromomethyl)-1,3-difluoro-5-propylbenzene
CID 142578213
2-(3-chloro-4,5-difluorophenyl)ethanamine
CID 117282784
1-(3-bromopropyl)-3,5-difluorobenzene
CID 53433983

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-1,2,3-trifluorobenzene?
The IUPAC name of 5-(2-bromoethyl)-1,2,3-trifluorobenzene (CID 22913642) is 5-(2-bromoethyl)-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-(2-bromoethyl)-1,2,3-trifluorobenzene?
The canonical SMILES for 5-(2-bromoethyl)-1,2,3-trifluorobenzene is Fc1cc(CCBr)cc(F)c1F.
What is the InChIKey of 5-(2-bromoethyl)-1,2,3-trifluorobenzene?
The InChIKey is LPIPCUJEZWXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4H,1-2H2.
What are the key properties of 5-(2-bromoethyl)-1,2,3-trifluorobenzene?
5-(2-bromoethyl)-1,2,3-trifluorobenzene has a molecular weight of 239.03 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-1,2,3-trifluorobenzene is sourced from PubChem (CID 22913642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).