1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene

C12H14BrF3O2 — CID 82958918

IUPAC1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene
SMILESCOc1cccc(C(CBr)OCCC(F)(F)F)c1
InChIInChI=1S/C12H14BrF3O2/c1-17-10-4-2-3-9(7-10)11(8-13)18-6-5-12(14,15)16/h2-4,7,11H,5-6,8H2,1H3
InChIKeyFRXOPZHHAIOCIY-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.10
Rot. Bonds6

About 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene

1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene (PubChem CID 82958918) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene
PubChem CID82958918
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene
SMILESCOc1cccc(C(CBr)OCCC(F)(F)F)c1
InChIInChI=1S/C12H14BrF3O2/c1-17-10-4-2-3-9(7-10)11(8-13)18-6-5-12(14,15)16/h2-4,7,11H,5-6,8H2,1H3
InChIKeyFRXOPZHHAIOCIY-UHFFFAOYSA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 54.10
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

1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene
CID 102722919
1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
CID 62108343
2-(3-methoxyphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792850
1-(2-bromo-1-propan-2-yloxyethyl)-3-methoxybenzene
CID 62113687
1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156765103
1-(2-bromo-1-cyclopentyloxyethyl)-3-methoxybenzene
CID 62113881
N-[2-(3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]-2-methylpropan-2-amine
CID 62110255
3,3,3-trifluoro-1-(3-methoxyphenyl)propan-1-amine
CID 61392780
N-[2-(3-bromophenyl)-2-(3,3,3-trifluoropropoxy)ethyl]-2-methylpropan-2-amine
CID 82962979
1-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]-3-methoxybenzene
CID 62112704
(1R)-1-[3-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 78996560
N-ethyl-2-(3-methoxyphenyl)-2-propoxyethanamine
CID 55036120

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene?
The IUPAC name of 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene (CID 82958918) is 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene is COc1cccc(C(CBr)OCCC(F)(F)F)c1.
What is the InChIKey of 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene?
The InChIKey is FRXOPZHHAIOCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-17-10-4-2-3-9(7-10)11(8-13)18-6-5-12(14,15)16/h2-4,7,11H,5-6,8H2,1H3.
What are the key properties of 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene?
1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene has a molecular weight of 327.14 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene is sourced from PubChem (CID 82958918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).