4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid

C7H12F3NO2 — CID 58866302

IUPAC4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-4(2)11-5(3-6(12)13)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeySDVFOUFWOLICEB-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.39
Rot. Bonds4

About 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid

4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid (PubChem CID 58866302) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid
PubChem CID58866302
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-4(2)11-5(3-6(12)13)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeySDVFOUFWOLICEB-UHFFFAOYSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid (CID 58866302) is 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid is CC(C)NC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid?
The InChIKey is SDVFOUFWOLICEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-4(2)11-5(3-6(12)13)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid?
4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid has a molecular weight of 199.17 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 58866302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).