3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid

C8H12F3NO3 — CID 81064436

IUPAC3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCC(CNC(=O)CC(F)(F)F)CC(=O)O
InChIInChI=1S/C8H12F3NO3/c1-5(2-7(14)15)4-12-6(13)3-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyFGMSIKHXYUMKAQ-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.17
Rot. Bonds5

About 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid

3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid (PubChem CID 81064436) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid
PubChem CID81064436
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCC(CNC(=O)CC(F)(F)F)CC(=O)O
InChIInChI=1S/C8H12F3NO3/c1-5(2-7(14)15)4-12-6(13)3-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyFGMSIKHXYUMKAQ-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

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Related Compounds

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4-(3,3,3-Trifluoropropanoylamino)butanoic acid
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4-Oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
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CID 57572649
3-[3-Carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 58587444
4-[(2,2-Difluoro-4-methylpentanoyl)amino]butanoic acid
CID 59459026
4-(4,4,4-Trifluorobutanoylamino)butanoic acid
CID 65711694
CID 71405230
CID 71405230
2,3-Dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid (CID 81064436) is 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid is CC(CNC(=O)CC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The InChIKey is FGMSIKHXYUMKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(2-7(14)15)4-12-6(13)3-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
3-methyl-4-(3,3,3-trifluoropropanoylamino)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 3-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid is sourced from PubChem (CID 81064436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).