(1S)-1-bromo-1-(trifluoromethoxy)propane

C4H6BrF3O — CID 135368676

IUPAC(1S)-1-bromo-1-(trifluoromethoxy)propane
SMILESCC[C@H](Br)OC(F)(F)F
InChIInChI=1S/C4H6BrF3O/c1-2-3(5)9-4(6,7)8/h3H,2H2,1H3/t3-/m1/s1
InChIKeyXUJMKKBZRZIOMU-GSVOUGTGSA-N
MW206.99 g/mol
LogP2.65
Rot. Bonds2

About (1S)-1-bromo-1-(trifluoromethoxy)propane

(1S)-1-bromo-1-(trifluoromethoxy)propane (PubChem CID 135368676) has the molecular formula C4H6BrF3O and a molecular weight of 206.99 g/mol. Its IUPAC name is (1S)-1-bromo-1-(trifluoromethoxy)propane.

Molecular Properties

Compound Name(1S)-1-bromo-1-(trifluoromethoxy)propane
PubChem CID135368676
Molecular FormulaC4H6BrF3O
Molecular Weight206.99 g/mol
Exact Mass205.96
IUPAC Name(1S)-1-bromo-1-(trifluoromethoxy)propane
SMILESCC[C@H](Br)OC(F)(F)F
InChIInChI=1S/C4H6BrF3O/c1-2-3(5)9-4(6,7)8/h3H,2H2,1H3/t3-/m1/s1
InChIKeyXUJMKKBZRZIOMU-GSVOUGTGSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.99
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-1-bromo-1-(trifluoromethoxy)propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Bromo-1,1,2-trifluoroethyl ethyl ether
CID 136222
1-Bromo-3-(trifluoromethoxy)propane
CID 53255476
(2S)-2-bromo-1-ethoxy-1,1,2-trifluoroethane
CID 637130
2-Bromo-1-ethoxy-1,1-difluoroethane
CID 119095764
1-(2-Bromo-1,1,2-trifluoroethoxy)propane
CID 134920416
1-Bromo-2,2-difluoro-3-methoxypropane
CID 138040027
1-Bromo-2-fluoro-3-methoxypropane
CID 178200085
2,3-Dibromo-3-ethoxy-1,1,1-trifluoropropane
CID 10518283
1,3-Dibromo-2,2-difluoro-1,3-dimethoxypropane
CID 12768814
1-(2-Bromo-1,1-difluoroethoxy)propane
CID 134920415
2-Bromo-3-methoxy-1,1,1-trifluoropropane
CID 5019706
(2R)-2-bromo-1,1,1-trifluoro-3-methoxypropane
CID 40424776

Frequently Asked Questions

What is the IUPAC name of (1S)-1-bromo-1-(trifluoromethoxy)propane?
The IUPAC name of (1S)-1-bromo-1-(trifluoromethoxy)propane (CID 135368676) is (1S)-1-bromo-1-(trifluoromethoxy)propane.
What is the SMILES notation for (1S)-1-bromo-1-(trifluoromethoxy)propane?
The canonical SMILES for (1S)-1-bromo-1-(trifluoromethoxy)propane is CC[C@H](Br)OC(F)(F)F.
What is the InChIKey of (1S)-1-bromo-1-(trifluoromethoxy)propane?
The InChIKey is XUJMKKBZRZIOMU-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H6BrF3O/c1-2-3(5)9-4(6,7)8/h3H,2H2,1H3/t3-/m1/s1.
What are the key properties of (1S)-1-bromo-1-(trifluoromethoxy)propane?
(1S)-1-bromo-1-(trifluoromethoxy)propane has a molecular weight of 206.99 g/mol, XLogP of 2.65, 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-(trifluoromethoxy)propane is sourced from PubChem (CID 135368676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).