2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate

C14H13F3NO5- — CID 7791859

IUPAC2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate
SMILESO=C(CCCC(=O)OCC(F)(F)F)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C14H14F3NO5/c15-14(16,17)8-23-12(20)7-3-6-11(19)18-10-5-2-1-4-9(10)13(21)22/h1-2,4-5H,3,6-8H2,(H,18,19)(H,21,22)/p-1
InChIKeyLBIRFYXSUCYBQS-UHFFFAOYSA-M
MW332.25 g/mol
LogP1.26
Rot. Bonds7

About 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate

2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate (PubChem CID 7791859) has the molecular formula C14H13F3NO5- and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate
PubChem CID7791859
Molecular FormulaC14H13F3NO5-
Molecular Weight332.25 g/mol
Exact Mass332.08
IUPAC Name2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate
SMILESO=C(CCCC(=O)OCC(F)(F)F)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C14H14F3NO5/c15-14(16,17)8-23-12(20)7-3-6-11(19)18-10-5-2-1-4-9(10)13(21)22/h1-2,4-5H,3,6-8H2,(H,18,19)(H,21,22)/p-1
InChIKeyLBIRFYXSUCYBQS-UHFFFAOYSA-M
XLogP1.26
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate
CID 4274751
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
2-[(2-sulfanylacetyl)amino]benzoate
CID 59656799
[2-(2-ethylanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 9067652
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
N,N'-bis[2-(dimethylcarbamoyl)phenyl]pentanediamide
CID 4943067
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128
2-(4-aminobutanoylamino)-N-tert-butylbenzamide
CID 119280575
benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate
CID 139776728
2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
CID 3574858
2-methoxyethyl 4-[2-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17339119
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate?
The IUPAC name of 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate (CID 7791859) is 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate.
What is the SMILES notation for 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate?
The canonical SMILES for 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate is O=C(CCCC(=O)OCC(F)(F)F)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate?
The InChIKey is LBIRFYXSUCYBQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F3NO5/c15-14(16,17)8-23-12(20)7-3-6-11(19)18-10-5-2-1-4-9(10)13(21)22/h1-2,4-5H,3,6-8H2,(H,18,19)(H,21,22)/p-1.
What are the key properties of 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate?
2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate has a molecular weight of 332.25 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate is sourced from PubChem (CID 7791859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).