3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid

C13H14F3NO4 — CID 107272426

IUPAC3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)COCC(F)(F)F
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)8-21-7-11(18)17-10-4-2-1-3-9(10)5-6-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKeyZGYZTUUJVFJMAM-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.22
Rot. Bonds7

About 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid

3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid (PubChem CID 107272426) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid
PubChem CID107272426
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)COCC(F)(F)F
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)8-21-7-11(18)17-10-4-2-1-3-9(10)5-6-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKeyZGYZTUUJVFJMAM-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzenesulfonyl fluoride
CID 103213870
N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103805508
3-[2-(5-aminopentanoylamino)phenyl]propanoic acid
CID 107273556
N-(2-bromo-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103819467
N-(3-iodo-2-methylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 113368783
3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid
CID 107273611
N-(3-chloro-2-methylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 86915349
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
3-(2-chlorophenyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 33370497
2-[2-[[2-(cyclopropylmethoxy)acetyl]amino]phenyl]acetic acid
CID 119218359
3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103206033
3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205666

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid (CID 107272426) is 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccccc1NC(=O)COCC(F)(F)F.
What is the InChIKey of 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid?
The InChIKey is ZGYZTUUJVFJMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)8-21-7-11(18)17-10-4-2-1-3-9(10)5-6-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid?
3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 107272426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).