2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid

C13H14F3NO3 — CID 104601719

IUPAC2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NCCCC(F)(F)F
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)6-3-7-17-11(18)8-9-4-1-2-5-10(9)12(19)20/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20)
InChIKeyUCOVZESFQGVJOJ-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.39
Rot. Bonds6

About 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid

2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid (PubChem CID 104601719) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
PubChem CID104601719
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NCCCC(F)(F)F
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)6-3-7-17-11(18)8-9-4-1-2-5-10(9)12(19)20/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20)
InChIKeyUCOVZESFQGVJOJ-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
2-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 113322083
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
2-[2-[2-(cyclopropanecarbonylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 115923610
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
2-[2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923787

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid (CID 104601719) is 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)NCCCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid?
The InChIKey is UCOVZESFQGVJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)6-3-7-17-11(18)8-9-4-1-2-5-10(9)12(19)20/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid?
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid is sourced from PubChem (CID 104601719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).