(2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate

C4H4BrF3NO2- — CID 150737358

IUPAC(2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate
SMILESN[C@H]([C@H](Br)C(=O)[O-])C(F)(F)F
InChIInChI=1S/C4H5BrF3NO2/c5-1(3(10)11)2(9)4(6,7)8/h1-2H,9H2,(H,10,11)/p-1/t1-,2+/m0/s1
InChIKeyJTCBJCUNYNYHMB-NHYDCYSISA-M
MW234.98 g/mol
LogP-0.61
Rot. Bonds2

About (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate

(2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate (PubChem CID 150737358) has the molecular formula C4H4BrF3NO2- and a molecular weight of 234.98 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate
PubChem CID150737358
Molecular FormulaC4H4BrF3NO2-
Molecular Weight234.98 g/mol
Exact Mass233.94
IUPAC Name(2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate
SMILESN[C@H]([C@H](Br)C(=O)[O-])C(F)(F)F
InChIInChI=1S/C4H5BrF3NO2/c5-1(3(10)11)2(9)4(6,7)8/h1-2H,9H2,(H,10,11)/p-1/t1-,2+/m0/s1
InChIKeyJTCBJCUNYNYHMB-NHYDCYSISA-M
XLogP-0.61
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.98
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dibromobutanedioate
CID 6992600
3,3,3-trifluoro-2-hydroxypropanoate
CID 22644142
(2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 7457722
(2S)-2-amino-5,5,5-trifluoropentanoate
CID 152782221
(2R)-1,1,1,3,3-pentafluoropropan-2-amine
CID 130625180
2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one
CID 151490866
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
disodium;2,3-diaminobutanedioate
CID 87704477
(2S)-2-aminopropanoate
CID 5460980
calcium 2-bromopropanedioate
CID 153352123
dilithium;2-amino-2-oxidoacetate
CID 56968278
(2R)-2-bromo-2-chloroacetate
CID 11904280

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate?
The IUPAC name of (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate (CID 150737358) is (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate.
What is the SMILES notation for (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate?
The canonical SMILES for (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate is N[C@H]([C@H](Br)C(=O)[O-])C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate?
The InChIKey is JTCBJCUNYNYHMB-NHYDCYSISA-M. The full InChI is InChI=1S/C4H5BrF3NO2/c5-1(3(10)11)2(9)4(6,7)8/h1-2H,9H2,(H,10,11)/p-1/t1-,2+/m0/s1.
What are the key properties of (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate?
(2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate has a molecular weight of 234.98 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate is sourced from PubChem (CID 150737358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).