(1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane

C3HBrF6O — CID 51439995

IUPAC(1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
SMILESFC(F)[C@](F)(Br)OC(F)(F)F
InChIInChI=1S/C3HBrF6O/c4-2(7,1(5)6)11-3(8,9)10/h1H/t2-/m1/s1
InChIKeyAWOMFEUKFYXKCV-UWTATZPHSA-N
MW246.93 g/mol
LogP2.81
Rot. Bonds2

About (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane

(1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane (PubChem CID 51439995) has the molecular formula C3HBrF6O and a molecular weight of 246.93 g/mol. Its IUPAC name is (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane.

Molecular Properties

Compound Name(1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
PubChem CID51439995
Molecular FormulaC3HBrF6O
Molecular Weight246.93 g/mol
Exact Mass245.91
IUPAC Name(1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
SMILESFC(F)[C@](F)(Br)OC(F)(F)F
InChIInChI=1S/C3HBrF6O/c4-2(7,1(5)6)11-3(8,9)10/h1H/t2-/m1/s1
InChIKeyAWOMFEUKFYXKCV-UWTATZPHSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.93
LogP ≤ 52.81
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 (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane?
The IUPAC name of (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane (CID 51439995) is (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane.
What is the SMILES notation for (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane?
The canonical SMILES for (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane is FC(F)[C@](F)(Br)OC(F)(F)F.
What is the InChIKey of (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane?
The InChIKey is AWOMFEUKFYXKCV-UWTATZPHSA-N. The full InChI is InChI=1S/C3HBrF6O/c4-2(7,1(5)6)11-3(8,9)10/h1H/t2-/m1/s1.
What are the key properties of (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane?
(1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane has a molecular weight of 246.93 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane is sourced from PubChem (CID 51439995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).