phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid

C12H14F3NO4 — CID 54753950

IUPACphenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13NO2.C2HF3O2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6H,4,7-8,11H2;(H,6,7)
InChIKeyLLDUEQITOFEKFQ-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.96
Rot. Bonds4

About phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid

phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 54753950) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid
PubChem CID54753950
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Namephenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13NO2.C2HF3O2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6H,4,7-8,11H2;(H,6,7)
InChIKeyLLDUEQITOFEKFQ-UHFFFAOYSA-N
XLogP1.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid 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

phenyl 4-aminobutanoate
CID 54753951
phenyl 6-aminohexanoate
CID 67610552
phenyl 4-fluorobutanoate
CID 58272686
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
diphenyl nonanedioate
CID 18428919
(4-phenoxyphenyl) 3-aminopropanoate
CID 94272044
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
phenyl 5-phenoxypentanoate
CID 54534861
phenyl 6,6-dimethylheptanoate
CID 67351142

Frequently Asked Questions

What is the IUPAC name of phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid (CID 54753950) is phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid is NCCCC(=O)Oc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is LLDUEQITOFEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2HF3O2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6H,4,7-8,11H2;(H,6,7).
What are the key properties of phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid?
phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 293.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54753950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).