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

C15H12BrF3O — CID 79756553

IUPAC1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
SMILESCOc1ccccc1CC(Br)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H12BrF3O/c1-20-13-5-3-2-4-9(13)8-11(16)10-6-7-12(17)15(19)14(10)18/h2-7,11H,8H2,1H3
InChIKeyBAPDQWNRAQVTLO-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.79
Rot. Bonds4

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

1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene (PubChem CID 79756553) has the molecular formula C15H12BrF3O and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
PubChem CID79756553
Molecular FormulaC15H12BrF3O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
SMILESCOc1ccccc1CC(Br)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H12BrF3O/c1-20-13-5-3-2-4-9(13)8-11(16)10-6-7-12(17)15(19)14(10)18/h2-7,11H,8H2,1H3
InChIKeyBAPDQWNRAQVTLO-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_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-bromo-2-(2-methoxyphenyl)ethyl]-1,2-difluorobenzene
CID 63440149
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461469
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene
CID 114028164
2-(2-fluoro-3-methoxyphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105035477
2-(2-fluoro-3-methoxyphenyl)-1-(2,3,4-trifluorophenyl)ethanol
CID 115832717
1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105399972
2-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63443300
1-(2,3-difluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 62602325
3-[1-bromo-2-(2-methoxyphenyl)ethyl]furan
CID 63018381
1-(2-methoxyphenyl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 62963769
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029621
1-(2-fluorophenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 61263658

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene (CID 79756553) is 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene is COc1ccccc1CC(Br)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene?
The InChIKey is BAPDQWNRAQVTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O/c1-20-13-5-3-2-4-9(13)8-11(16)10-6-7-12(17)15(19)14(10)18/h2-7,11H,8H2,1H3.
What are the key properties of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene?
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-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-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 79756553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).