3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid

C13H15F3N2O3 — CID 79264408

IUPAC3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid
SMILESO=C(CNCC(F)(F)F)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)8-17-7-11(19)18-5-4-9-2-1-3-10(6-9)12(20)21/h1-3,6,17H,4-5,7-8H2,(H,18,19)(H,20,21)
InChIKeyRNRBQTCALTXGQU-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.20
Rot. Bonds7

About 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid

3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid (PubChem CID 79264408) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid
PubChem CID79264408
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid
SMILESO=C(CNCC(F)(F)F)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)8-17-7-11(19)18-5-4-9-2-1-3-10(6-9)12(20)21/h1-3,6,17H,4-5,7-8H2,(H,18,19)(H,20,21)
InChIKeyRNRBQTCALTXGQU-UHFFFAOYSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816
N-(2-thiophen-3-ylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958029
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
3-[2-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120535479
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924536

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid (CID 79264408) is 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid is O=C(CNCC(F)(F)F)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid?
The InChIKey is RNRBQTCALTXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)8-17-7-11(19)18-5-4-9-2-1-3-10(6-9)12(20)21/h1-3,6,17H,4-5,7-8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid?
3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 79264408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).