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

C7H10F3NO3 — CID 16773567

IUPAC4-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)CC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c8-7(9,10)4-5(12)11-3-1-2-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyCKEMMJIFCMQIMH-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.92
Rot. Bonds5

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

4-(3,3,3-trifluoropropanoylamino)butanoic acid (PubChem CID 16773567) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropanoylamino)butanoic acid
PubChem CID16773567
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name4-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)CC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c8-7(9,10)4-5(12)11-3-1-2-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyCKEMMJIFCMQIMH-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The IUPAC name of 4-(3,3,3-trifluoropropanoylamino)butanoic acid (CID 16773567) is 4-(3,3,3-trifluoropropanoylamino)butanoic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropanoylamino)butanoic acid is O=C(O)CCCNC(=O)CC(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The InChIKey is CKEMMJIFCMQIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c8-7(9,10)4-5(12)11-3-1-2-6(13)14/h1-4H2,(H,11,12)(H,13,14).
What are the key properties of 4-(3,3,3-trifluoropropanoylamino)butanoic acid?
4-(3,3,3-trifluoropropanoylamino)butanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.92, 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-trifluoropropanoylamino)butanoic acid is sourced from PubChem (CID 16773567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).