(2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde

C6H10F3NO3 — CID 91416142

IUPAC(2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde
SMILESCC[C@H](N)C(=O)O.O=CC(F)(F)F
InChIInChI=1S/C4H9NO2.C2HF3O/c1-2-3(5)4(6)7;3-2(4,5)1-6/h3H,2,5H2,1H3,(H,6,7);1H/t3-;/m0./s1
InChIKeyCEYQCPDSJZQKOQ-DFWYDOINSA-N
MW201.14 g/mol
LogP0.56
Rot. Bonds2

About (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde

(2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 91416142) has the molecular formula C6H10F3NO3 and a molecular weight of 201.14 g/mol. Its IUPAC name is (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde
PubChem CID91416142
Molecular FormulaC6H10F3NO3
Molecular Weight201.14 g/mol
Exact Mass201.06
IUPAC Name(2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde
SMILESCC[C@H](N)C(=O)O.O=CC(F)(F)F
InChIInChI=1S/C4H9NO2.C2HF3O/c1-2-3(5)4(6)7;3-2(4,5)1-6/h3H,2,5H2,1H3,(H,6,7);1H/t3-;/m0./s1
InChIKeyCEYQCPDSJZQKOQ-DFWYDOINSA-N
XLogP0.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90764297
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acetic acid;(2R)-2-aminobutanoic acid
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2-aminobutanoic acid;butanediamide
CID 87949418
2-aminobutanoic acid;2-methylprop-2-enoic acid
CID 161129910
(2R)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211723
2-amino-4,4-difluoropentanoic acid;hydrochloride
CID 87665395
2-amino-5,5-difluoroheptanoic acid;hydrochloride
CID 87211692
(2S)-2-amino-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
CID 129061051
2-amino-4,4-difluorooctanoic acid;hydrobromide
CID 140532073
(2R)-2-amino(311C)pentanoic acid
CID 55291456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde (CID 91416142) is (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde is CC[C@H](N)C(=O)O.O=CC(F)(F)F.
What is the InChIKey of (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is CEYQCPDSJZQKOQ-DFWYDOINSA-N. The full InChI is InChI=1S/C4H9NO2.C2HF3O/c1-2-3(5)4(6)7;3-2(4,5)1-6/h3H,2,5H2,1H3,(H,6,7);1H/t3-;/m0./s1.
What are the key properties of (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde?
(2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 201.14 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 91416142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).