1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene

C13H16BrF3O — CID 82792149

IUPAC1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene
SMILESCc1ccccc1C(CBr)OCCCC(F)(F)F
InChIInChI=1S/C13H16BrF3O/c1-10-5-2-3-6-11(10)12(9-14)18-8-4-7-13(15,16)17/h2-3,5-6,12H,4,7-9H2,1H3
InChIKeyXEBFANALHNZZPS-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.79
Rot. Bonds6

About 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene

1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene (PubChem CID 82792149) has the molecular formula C13H16BrF3O and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene
PubChem CID82792149
Molecular FormulaC13H16BrF3O
Molecular Weight325.17 g/mol
Exact Mass324.03
IUPAC Name1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene
SMILESCc1ccccc1C(CBr)OCCCC(F)(F)F
InChIInChI=1S/C13H16BrF3O/c1-10-5-2-3-6-11(10)12(9-14)18-8-4-7-13(15,16)17/h2-3,5-6,12H,4,7-9H2,1H3
InChIKeyXEBFANALHNZZPS-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine
CID 82783287
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene
CID 66276806
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene
CID 82791919
1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82788381
2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792734
N-[2-(2-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]cyclopropanamine
CID 82957812
1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774814
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
1-[2-bromo-1-[(3-chlorophenyl)methoxy]ethyl]-2-methylbenzene
CID 65124818
N-[2-(3-methoxypropoxy)-2-(2-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 62108762
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
CID 82783070

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene?
The IUPAC name of 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene (CID 82792149) is 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene is Cc1ccccc1C(CBr)OCCCC(F)(F)F.
What is the InChIKey of 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene?
The InChIKey is XEBFANALHNZZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O/c1-10-5-2-3-6-11(10)12(9-14)18-8-4-7-13(15,16)17/h2-3,5-6,12H,4,7-9H2,1H3.
What are the key properties of 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene?
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene has a molecular weight of 325.17 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene is sourced from PubChem (CID 82792149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).