1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene

C12H14BrF3O — CID 66276806

IUPAC1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene
SMILESCc1ccccc1C(CBr)OC(C)C(F)(F)F
InChIInChI=1S/C12H14BrF3O/c1-8-5-3-4-6-10(8)11(7-13)17-9(2)12(14,15)16/h3-6,9,11H,7H2,1-2H3
InChIKeyVTEIGYZYEZJJAW-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.40
Rot. Bonds4

About 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene

1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene (PubChem CID 66276806) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene
PubChem CID66276806
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene
SMILESCc1ccccc1C(CBr)OC(C)C(F)(F)F
InChIInChI=1S/C12H14BrF3O/c1-8-5-3-4-6-10(8)11(7-13)17-9(2)12(14,15)16/h3-6,9,11H,7H2,1-2H3
InChIKeyVTEIGYZYEZJJAW-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene
CID 82792149
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-4-methylbenzene
CID 66276376
2-(2-bromophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66276282
1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene
CID 102722925
2-(2-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275640
1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene
CID 165489553
1-[2-bromo-1-[(3-chlorophenyl)methoxy]ethyl]-2-methylbenzene
CID 65124818
1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene
CID 84775099
1-methyl-2-(3-methylpentan-2-yl)benzene
CID 23555669
1-(1-bromo-5-methylhexan-2-yl)-2-methylbenzene
CID 79418529
2-(2-methylphenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106447029
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene?
The IUPAC name of 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene (CID 66276806) is 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene is Cc1ccccc1C(CBr)OC(C)C(F)(F)F.
What is the InChIKey of 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene?
The InChIKey is VTEIGYZYEZJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-8-5-3-4-6-10(8)11(7-13)17-9(2)12(14,15)16/h3-6,9,11H,7H2,1-2H3.
What are the key properties of 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene?
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene has a molecular weight of 311.14 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene is sourced from PubChem (CID 66276806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).