4-aminobutanoic acid;2,2,2-trifluoroacetic acid

C6H10F3NO4 — CID 86111305

IUPAC4-aminobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2.C2HF3O2/c5-3-1-2-4(6)7;3-2(4,5)1(6)7/h1-3,5H2,(H,6,7);(H,6,7)
InChIKeyKDNJFBMDULTOQX-UHFFFAOYSA-N
MW217.14 g/mol
LogP0.44
Rot. Bonds3

About 4-aminobutanoic acid;2,2,2-trifluoroacetic acid

4-aminobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86111305) has the molecular formula C6H10F3NO4 and a molecular weight of 217.14 g/mol. Its IUPAC name is 4-aminobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-aminobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID86111305
Molecular FormulaC6H10F3NO4
Molecular Weight217.14 g/mol
Exact Mass217.06
IUPAC Name4-aminobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2.C2HF3O2/c5-3-1-2-4(6)7;3-2(4,5)1(6)7/h1-3,5H2,(H,6,7);(H,6,7)
InChIKeyKDNJFBMDULTOQX-UHFFFAOYSA-N
XLogP0.44
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-aminobutanoic acid;2,2,2-trifluoroacetic acid (CID 86111305) is 4-aminobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-aminobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-aminobutanoic acid;2,2,2-trifluoroacetic acid is NCCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-aminobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KDNJFBMDULTOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.C2HF3O2/c5-3-1-2-4(6)7;3-2(4,5)1(6)7/h1-3,5H2,(H,6,7);(H,6,7).
What are the key properties of 4-aminobutanoic acid;2,2,2-trifluoroacetic acid?
4-aminobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 217.14 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86111305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).