(1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane

C5H8BrF3O — CID 135290113

IUPAC(1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane
SMILESCC[C@H](Br)OCC(F)(F)F
InChIInChI=1S/C5H8BrF3O/c1-2-4(6)10-3-5(7,8)9/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeySMDNUKUXSWNIGT-SCSAIBSYSA-N
MW221.02 g/mol
LogP2.70
Rot. Bonds3

About (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane

(1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane (PubChem CID 135290113) has the molecular formula C5H8BrF3O and a molecular weight of 221.02 g/mol. Its IUPAC name is (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane.

Molecular Properties

Compound Name(1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane
PubChem CID135290113
Molecular FormulaC5H8BrF3O
Molecular Weight221.02 g/mol
Exact Mass219.97
IUPAC Name(1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane
SMILESCC[C@H](Br)OCC(F)(F)F
InChIInChI=1S/C5H8BrF3O/c1-2-4(6)10-3-5(7,8)9/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeySMDNUKUXSWNIGT-SCSAIBSYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 52.70
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-(2,2,2-trifluoroethoxy)propane?
The IUPAC name of (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane (CID 135290113) is (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane.
What is the SMILES notation for (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane?
The canonical SMILES for (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane is CC[C@H](Br)OCC(F)(F)F.
What is the InChIKey of (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane?
The InChIKey is SMDNUKUXSWNIGT-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H8BrF3O/c1-2-4(6)10-3-5(7,8)9/h4H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane?
(1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane has a molecular weight of 221.02 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane is sourced from PubChem (CID 135290113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).