1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene

C10H7BrF6O — CID 123131851

IUPAC1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)OC(CBr)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7BrF6O/c11-5-8(18-10(15,16)17)6-1-3-7(4-2-6)9(12,13)14/h1-4,8H,5H2
InChIKeyKGUNGCFMGMIULZ-UHFFFAOYSA-N
MW337.06 g/mol
LogP4.68
Rot. Bonds3

About 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene

1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene (PubChem CID 123131851) has the molecular formula C10H7BrF6O and a molecular weight of 337.06 g/mol. Its IUPAC name is 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene
PubChem CID123131851
Molecular FormulaC10H7BrF6O
Molecular Weight337.06 g/mol
Exact Mass335.96
IUPAC Name1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)OC(CBr)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7BrF6O/c11-5-8(18-10(15,16)17)6-1-3-7(4-2-6)9(12,13)14/h1-4,8H,5H2
InChIKeyKGUNGCFMGMIULZ-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.06
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene (CID 123131851) is 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene is FC(F)(F)OC(CBr)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene?
The InChIKey is KGUNGCFMGMIULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF6O/c11-5-8(18-10(15,16)17)6-1-3-7(4-2-6)9(12,13)14/h1-4,8H,5H2.
What are the key properties of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene?
1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene has a molecular weight of 337.06 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 123131851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).