2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid

C12H12F3NO3 — CID 55078201

IUPAC2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
SMILESCC(NC(=O)CC(F)(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H12F3NO3/c1-11(10(18)19,8-5-3-2-4-6-8)16-9(17)7-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyZOKNYQFHSJIBMT-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.06
Rot. Bonds4

About 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid

2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid (PubChem CID 55078201) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
PubChem CID55078201
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
SMILESCC(NC(=O)CC(F)(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H12F3NO3/c1-11(10(18)19,8-5-3-2-4-6-8)16-9(17)7-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyZOKNYQFHSJIBMT-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(methylamino)acetyl]amino]-2-phenylpropanoic acid
CID 55078720
N-(1-amino-2-phenylpropan-2-yl)-3,3,3-trifluoropropanamide
CID 105060471
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-2-phenylpropanoic acid
CID 115949251
2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-phenylpropanoic acid
CID 62488199
(2R)-2-acetamido-2-phenylpropanoic acid
CID 91535796
2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
(2S)-2-(carbamoylamino)-2-phenylpropanoic acid
CID 94456492
2-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 62679681
2-[(2-cyclopentylacetyl)amino]-2-phenylpropanoic acid
CID 62487480
(2S)-2-benzamido-2-phenylpropanoic acid
CID 10967539
2-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984964
2-phenyl-2-(3-propoxypropanoylamino)propanoic acid
CID 62717159

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The IUPAC name of 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid (CID 55078201) is 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid.
What is the SMILES notation for 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The canonical SMILES for 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid is CC(NC(=O)CC(F)(F)F)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The InChIKey is ZOKNYQFHSJIBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-11(10(18)19,8-5-3-2-4-6-8)16-9(17)7-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid is sourced from PubChem (CID 55078201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).