2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene

C12H13BrClF3O2 — CID 103210755

IUPAC2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
SMILESCOc1ccc(C(Cl)CCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H13BrClF3O2/c1-18-8-2-3-9(10(13)6-8)11(14)4-5-19-7-12(15,16)17/h2-3,6,11H,4-5,7H2,1H3
InChIKeyXOMCFYOHTAVYME-UHFFFAOYSA-N
MW361.59 g/mol
LogP4.71
Rot. Bonds6

About 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene

2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene (PubChem CID 103210755) has the molecular formula C12H13BrClF3O2 and a molecular weight of 361.59 g/mol. Its IUPAC name is 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
PubChem CID103210755
Molecular FormulaC12H13BrClF3O2
Molecular Weight361.59 g/mol
Exact Mass359.97
IUPAC Name2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
SMILESCOc1ccc(C(Cl)CCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H13BrClF3O2/c1-18-8-2-3-9(10(13)6-8)11(14)4-5-19-7-12(15,16)17/h2-3,6,11H,4-5,7H2,1H3
InChIKeyXOMCFYOHTAVYME-UHFFFAOYSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
CID 103210489
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
CID 103210669
1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207435
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
1-(1-chloro-3,3,3-trifluoropropyl)-2,4-dimethoxybenzene
CID 61085585
1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene
CID 61083870
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108
2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
CID 103211396
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
CID 103211169

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene?
The IUPAC name of 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene (CID 103210755) is 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene is COc1ccc(C(Cl)CCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene?
The InChIKey is XOMCFYOHTAVYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF3O2/c1-18-8-2-3-9(10(13)6-8)11(14)4-5-19-7-12(15,16)17/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene?
2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene has a molecular weight of 361.59 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene is sourced from PubChem (CID 103210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).