1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene

C11H8BrClF6O — CID 102722925

IUPAC1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene
SMILESFC(F)(F)C(OC(CBr)c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C11H8BrClF6O/c12-5-8(6-3-1-2-4-7(6)13)20-9(10(14,15)16)11(17,18)19/h1-4,8-9H,5H2
InChIKeyTXKOGUVBUMLJKA-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.29
Rot. Bonds4

About 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene

1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene (PubChem CID 102722925) has the molecular formula C11H8BrClF6O and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene
PubChem CID102722925
Molecular FormulaC11H8BrClF6O
Molecular Weight385.53 g/mol
Exact Mass383.94
IUPAC Name1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene
SMILESFC(F)(F)C(OC(CBr)c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C11H8BrClF6O/c12-5-8(6-3-1-2-4-7(6)13)20-9(10(14,15)16)11(17,18)19/h1-4,8-9H,5H2
InChIKeyTXKOGUVBUMLJKA-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.29
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-chlorophenyl)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-amine
CID 102721671
2-(2-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275640
1-[[2-bromo-1-(2-chlorophenyl)ethoxy]methyl]-2-fluorobenzene
CID 63933659
1-[2-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]-2-chlorobenzene
CID 112589307
1-(2-bromo-1-cyclohexyloxyethyl)-2-chlorobenzene
CID 63468804
(1R)-2-bromo-1-(2-chlorophenyl)ethanol
CID 25324199
2,2-dibromo-1-(2-chlorophenyl)-2-fluoroethanol
CID 165441420
1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene
CID 63468076
1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene
CID 103180209
1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene
CID 102722919
1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene
CID 123131823
1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774814

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene (CID 102722925) is 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene is FC(F)(F)C(OC(CBr)c1ccccc1Cl)C(F)(F)F.
What is the InChIKey of 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene?
The InChIKey is TXKOGUVBUMLJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF6O/c12-5-8(6-3-1-2-4-7(6)13)20-9(10(14,15)16)11(17,18)19/h1-4,8-9H,5H2.
What are the key properties of 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene?
1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene has a molecular weight of 385.53 g/mol, XLogP of 5.29, 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-chlorobenzene is sourced from PubChem (CID 102722925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).