1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene

C15H12BrF3O — CID 103304439

IUPAC1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
SMILESCOc1cccc(CC(Br)c2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H12BrF3O/c1-20-10-4-2-3-9(5-10)6-12(16)11-7-14(18)15(19)8-13(11)17/h2-5,7-8,12H,6H2,1H3
InChIKeyRRDJIMDEMIDSJZ-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.79
Rot. Bonds4

About 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene

1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene (PubChem CID 103304439) has the molecular formula C15H12BrF3O and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
PubChem CID103304439
Molecular FormulaC15H12BrF3O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
SMILESCOc1cccc(CC(Br)c2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H12BrF3O/c1-20-10-4-2-3-9(5-10)6-12(16)11-7-14(18)15(19)8-13(11)17/h2-5,7-8,12H,6H2,1H3
InChIKeyRRDJIMDEMIDSJZ-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304292
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050350
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 63443710
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4-dichlorobenzene
CID 63444300
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443659
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dichlorobenzene
CID 55224657
1-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-fluorobenzene
CID 55224466
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029620

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene?
The IUPAC name of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene (CID 103304439) is 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene is COc1cccc(CC(Br)c2cc(F)c(F)cc2F)c1.
What is the InChIKey of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene?
The InChIKey is RRDJIMDEMIDSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O/c1-20-10-4-2-3-9(5-10)6-12(16)11-7-14(18)15(19)8-13(11)17/h2-5,7-8,12H,6H2,1H3.
What are the key properties of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene?
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene has a molecular weight of 345.16 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene is sourced from PubChem (CID 103304439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).