ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate

C6H8BrF3O2 — CID 96565618

IUPACethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@H](Br)C(F)(F)F
InChIInChI=1S/C6H8BrF3O2/c1-2-12-5(11)3-4(7)6(8,9)10/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyXFKQPVDTUJALPE-BYPYZUCNSA-N
MW249.03 g/mol
LogP2.27
Rot. Bonds3

About ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate

ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate (PubChem CID 96565618) has the molecular formula C6H8BrF3O2 and a molecular weight of 249.03 g/mol. Its IUPAC name is ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
PubChem CID96565618
Molecular FormulaC6H8BrF3O2
Molecular Weight249.03 g/mol
Exact Mass247.97
IUPAC Nameethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@H](Br)C(F)(F)F
InChIInChI=1S/C6H8BrF3O2/c1-2-12-5(11)3-4(7)6(8,9)10/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyXFKQPVDTUJALPE-BYPYZUCNSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate 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

ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
diethyl (2S)-2-bromobutanedioate
CID 10422366
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
CID 124710098
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
CID 131860446
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
CID 15751750
CID 119097783
CID 119097783
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate (CID 96565618) is ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate is CCOC(=O)C[C@H](Br)C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate?
The InChIKey is XFKQPVDTUJALPE-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8BrF3O2/c1-2-12-5(11)3-4(7)6(8,9)10/h4H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate?
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate has a molecular weight of 249.03 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate is sourced from PubChem (CID 96565618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).