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

C3HBrF6O — CID 40786941

IUPAC(2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane
SMILESF[C@H](OC(F)(F)F)C(F)(F)Br
InChIInChI=1S/C3HBrF6O/c4-2(6,7)1(5)11-3(8,9)10/h1H/t1-/m1/s1
InChIKeyPJLXAVKTUMSCKH-PVQJCKRUSA-N
MW246.93 g/mol
LogP2.81
Rot. Bonds2

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

(2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane (PubChem CID 40786941) has the molecular formula C3HBrF6O and a molecular weight of 246.93 g/mol. Its IUPAC name is (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane.

Molecular Properties

Compound Name(2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane
PubChem CID40786941
Molecular FormulaC3HBrF6O
Molecular Weight246.93 g/mol
Exact Mass245.91
IUPAC Name(2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane
SMILESF[C@H](OC(F)(F)F)C(F)(F)Br
InChIInChI=1S/C3HBrF6O/c4-2(6,7)1(5)11-3(8,9)10/h1H/t1-/m1/s1
InChIKeyPJLXAVKTUMSCKH-PVQJCKRUSA-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 (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane?
The IUPAC name of (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane (CID 40786941) is (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane.
What is the SMILES notation for (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane?
The canonical SMILES for (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane is F[C@H](OC(F)(F)F)C(F)(F)Br.
What is the InChIKey of (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane?
The InChIKey is PJLXAVKTUMSCKH-PVQJCKRUSA-N. The full InChI is InChI=1S/C3HBrF6O/c4-2(6,7)1(5)11-3(8,9)10/h1H/t1-/m1/s1.
What are the key properties of (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane?
(2S)-1-bromo-1,1,2-trifluoro-2-(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 (2S)-1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane is sourced from PubChem (CID 40786941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).