3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C8H12F3NO3 — CID 61000336

IUPAC3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(2)12(4-3-6(13)14)7(15)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyFPPKRZPNIOXCFW-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.26
Rot. Bonds4

About 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid

3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 61000336) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID61000336
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(2)12(4-3-6(13)14)7(15)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyFPPKRZPNIOXCFW-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 61000945
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 55009898
Methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 55028968
4,4,4-Trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 55146719
Methyl 3-[propanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794296
Methyl 3-[acetyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60795002
3-[Tert-butyl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 60827462
2-[Butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60829896
3-[Propan-2-yl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 60830207
2-[Propan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60832356
3-[Cyclopropyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60839696
3-[Propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60840497

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 61000336) is 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is FPPKRZPNIOXCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(2)12(4-3-6(13)14)7(15)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 61000336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).