4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid

C8H12F3NO3 — CID 119353028

IUPAC4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid
SMILESCC(C(=O)NCCCC(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(8(9,10)11)7(15)12-4-2-3-6(13)14/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyJSEOBLFEHSLZCC-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.17
Rot. Bonds5

About 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid

4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid (PubChem CID 119353028) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid
PubChem CID119353028
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid
SMILESCC(C(=O)NCCCC(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(8(9,10)11)7(15)12-4-2-3-6(13)14/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyJSEOBLFEHSLZCC-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Acetamidobutyric acid
CID 18189
Pivagabine
CID 68888
4-(Cyclopropylformamido)butanoic acid
CID 16777251
Butanoic acid, 4-(butylamino)-4-oxo-
CID 244664
4-(2,2,2-Trifluoroacetamido)butanoic acid
CID 303592
4-(Trifluoroacetamido)pentanoic acid
CID 10889230
4-Difluoromethyl-4-(1-oxoethylamino)butyric acid
CID 13050370
2-Methyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 13880527
4-(3,3,3-Trifluoropropanoylamino)butanoic acid
CID 16773567
N-(cyclopropylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 21094635
4-Oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43396595
2-(Acetamidomethyl)-3,3-difluoropropanoic acid
CID 54203643

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid?
The IUPAC name of 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid (CID 119353028) is 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid?
The canonical SMILES for 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid is CC(C(=O)NCCCC(=O)O)C(F)(F)F.
What is the InChIKey of 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid?
The InChIKey is JSEOBLFEHSLZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(8(9,10)11)7(15)12-4-2-3-6(13)14/h5H,2-4H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid?
4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 119353028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).