[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C17H18F3NO3 — CID 23765081

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H18F3NO3/c18-12-3-4-13(17(20)16(12)19)21-14(22)8-24-15(23)7-11-6-9-1-2-10(11)5-9/h3-4,9-11H,1-2,5-8H2,(H,21,22)
InChIKeyYECDPOPBBKEOLT-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.41
Rot. Bonds5

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 23765081) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID23765081
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H18F3NO3/c18-12-3-4-13(17(20)16(12)19)21-14(22)8-24-15(23)7-11-6-9-1-2-10(11)5-9/h3-4,9-11H,1-2,5-8H2,(H,21,22)
InChIKeyYECDPOPBBKEOLT-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7769996
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556508
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916628
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916816
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-cyclopentylacetate
CID 2617337
[2-(2-bromoanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556753
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 23765081) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is YECDPOPBBKEOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c18-12-3-4-13(17(20)16(12)19)21-14(22)8-24-15(23)7-11-6-9-1-2-10(11)5-9/h3-4,9-11H,1-2,5-8H2,(H,21,22).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 341.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 23765081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).