1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene

C11H11BrF4O — CID 114773899

IUPAC1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene
SMILESCC(CBr)(OCC(F)(F)F)c1ccccc1F
InChIInChI=1S/C11H11BrF4O/c1-10(6-12,17-7-11(14,15)16)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3
InChIKeyYPILVDNLNYNRQO-UHFFFAOYSA-N
MW315.10 g/mol
LogP4.01
Rot. Bonds4

About 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene

1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene (PubChem CID 114773899) has the molecular formula C11H11BrF4O and a molecular weight of 315.10 g/mol. Its IUPAC name is 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene
PubChem CID114773899
Molecular FormulaC11H11BrF4O
Molecular Weight315.10 g/mol
Exact Mass313.99
IUPAC Name1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene
SMILESCC(CBr)(OCC(F)(F)F)c1ccccc1F
InChIInChI=1S/C11H11BrF4O/c1-10(6-12,17-7-11(14,15)16)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3
InChIKeyYPILVDNLNYNRQO-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 54.01
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-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene
CID 114774513
1-[1-bromo-2-[(2-chlorophenyl)methoxy]propan-2-yl]-2-fluorobenzene
CID 114772847
1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene
CID 114773470
(2R)-2-(2-fluorophenyl)-2-methoxypropan-1-amine
CID 96681773
ethane;1-fluoro-2-(trifluoromethyl)benzene;2-methylpropane
CID 142299997
1-fluoro-2-(trifluoromethyl)benzene;hydrochloride
CID 174766885
dipotassium;1-fluoro-2-(trifluoromethyl)benzene;oxygen(2-)
CID 172725076
1-(2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 62802798
1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene
CID 102722973
1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene
CID 79456082
1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 106706660
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene (CID 114773899) is 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene is CC(CBr)(OCC(F)(F)F)c1ccccc1F.
What is the InChIKey of 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene?
The InChIKey is YPILVDNLNYNRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4O/c1-10(6-12,17-7-11(14,15)16)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3.
What are the key properties of 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene?
1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene has a molecular weight of 315.10 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 114773899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).