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

C12H11F4NO3 — CID 103804023

IUPAC3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)C(F)F)c1ccccc1
InChIInChI=1S/C12H11F4NO3/c13-10(14)12(15,16)11(20)17-8(6-9(18)19)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,17,20)(H,18,19)
InChIKeyWSHMCJFXWYOSRW-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.22
Rot. Bonds6

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

3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid (PubChem CID 103804023) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid
PubChem CID103804023
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)C(F)F)c1ccccc1
InChIInChI=1S/C12H11F4NO3/c13-10(14)12(15,16)11(20)17-8(6-9(18)19)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,17,20)(H,18,19)
InChIKeyWSHMCJFXWYOSRW-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoro-N-(1-phenylpropyl)propanamide
CID 113250858
N-(2,2-dimethyl-1-phenylpropyl)-2,2,3,3-tetrafluoropropanamide
CID 103733000
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 7084661
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
2-chloro-2,2-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 40562691
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
(3R)-3-(tert-butylcarbamoylamino)-3-phenylpropanoic acid
CID 28785757
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CID 61159316

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid?
The IUPAC name of 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid (CID 103804023) is 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid?
The canonical SMILES for 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid is O=C(O)CC(NC(=O)C(F)(F)C(F)F)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid?
The InChIKey is WSHMCJFXWYOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c13-10(14)12(15,16)11(20)17-8(6-9(18)19)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,17,20)(H,18,19).
What are the key properties of 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid?
3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid has a molecular weight of 293.22 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid is sourced from PubChem (CID 103804023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).