(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C11H8F5NO4 — CID 59280440

IUPAC(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)[C@@H](COc1ccc(F)cc1F)NC(=O)C(F)(F)F
InChIInChI=1S/C11H8F5NO4/c12-5-1-2-8(6(13)3-5)21-4-7(9(18)19)17-10(20)11(14,15)16/h1-3,7H,4H2,(H,17,20)(H,18,19)/t7-/m1/s1
InChIKeySFJXWUXZULCCSH-SSDOTTSWSA-N
MW313.18 g/mol
LogP1.48
Rot. Bonds5

About (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 59280440) has the molecular formula C11H8F5NO4 and a molecular weight of 313.18 g/mol. Its IUPAC name is (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID59280440
Molecular FormulaC11H8F5NO4
Molecular Weight313.18 g/mol
Exact Mass313.04
IUPAC Name(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)[C@@H](COc1ccc(F)cc1F)NC(=O)C(F)(F)F
InChIInChI=1S/C11H8F5NO4/c12-5-1-2-8(6(13)3-5)21-4-7(9(18)19)17-10(20)11(14,15)16/h1-3,7H,4H2,(H,17,20)(H,18,19)/t7-/m1/s1
InChIKeySFJXWUXZULCCSH-SSDOTTSWSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077351
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80749171
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862794
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
CID 112509119
2-acetamido-3-(2-chloro-5-fluorophenoxy)propanoic acid
CID 114264196
1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-propan-2-ylurea
CID 47377617
3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid
CID 163671548
N-[(2R)-1-(2,4-difluorophenoxy)propan-2-yl]-2,2-dimethylpent-4-ynamide
CID 99784636
2-(cyclopropylamino)-3-(2,5-difluorophenoxy)propanoic acid
CID 55167943

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 59280440) is (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)[C@@H](COc1ccc(F)cc1F)NC(=O)C(F)(F)F.
What is the InChIKey of (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is SFJXWUXZULCCSH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H8F5NO4/c12-5-1-2-8(6(13)3-5)21-4-7(9(18)19)17-10(20)11(14,15)16/h1-3,7H,4H2,(H,17,20)(H,18,19)/t7-/m1/s1.
What are the key properties of (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 313.18 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 59280440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).