(3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate

C4BrClF5O2- — CID 7145731

IUPAC(3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate
SMILESO=C([O-])C(F)(F)[C@](F)(Br)C(F)(F)Cl
InChIInChI=1S/C4HBrClF5O2/c5-3(9,4(6,10)11)2(7,8)1(12)13/h(H,12,13)/p-1/t3-/m1/s1
InChIKeyIFQBWLXWJWDSTE-GSVOUGTGSA-M
MW290.39 g/mol
LogP1.26
Rot. Bonds3

About (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate

(3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate (PubChem CID 7145731) has the molecular formula C4BrClF5O2- and a molecular weight of 290.39 g/mol. Its IUPAC name is (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate.

Molecular Properties

Compound Name(3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate
PubChem CID7145731
Molecular FormulaC4BrClF5O2-
Molecular Weight290.39 g/mol
Exact Mass288.87
IUPAC Name(3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate
SMILESO=C([O-])C(F)(F)[C@](F)(Br)C(F)(F)Cl
InChIInChI=1S/C4HBrClF5O2/c5-3(9,4(6,10)11)2(7,8)1(12)13/h(H,12,13)/p-1/t3-/m1/s1
InChIKeyIFQBWLXWJWDSTE-GSVOUGTGSA-M
XLogP1.26
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate?
The IUPAC name of (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate (CID 7145731) is (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate.
What is the SMILES notation for (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate?
The canonical SMILES for (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate is O=C([O-])C(F)(F)[C@](F)(Br)C(F)(F)Cl.
What is the InChIKey of (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate?
The InChIKey is IFQBWLXWJWDSTE-GSVOUGTGSA-M. The full InChI is InChI=1S/C4HBrClF5O2/c5-3(9,4(6,10)11)2(7,8)1(12)13/h(H,12,13)/p-1/t3-/m1/s1.
What are the key properties of (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate?
(3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate has a molecular weight of 290.39 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate is sourced from PubChem (CID 7145731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).