[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate

C18H14F3NO3 — CID 9010573

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)CCC2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H14F3NO3/c19-13-6-7-14(17(21)16(13)20)22-15(23)9-25-18(24)12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,22,23)
InChIKeyHRZBDVYUHDZGHF-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.39
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 9010573) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
PubChem CID9010573
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)CCC2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H14F3NO3/c19-13-6-7-14(17(21)16(13)20)22-15(23)9-25-18(24)12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,22,23)
InChIKeyHRZBDVYUHDZGHF-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.39
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-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010637
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] naphthalene-2-carboxylate
CID 7698478
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010553
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010525
[2-(4-fluoroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706173
[2-(2-ethylanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010557
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
CID 2349931
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706593
[2-(3,5-dichloroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706306

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate (CID 9010573) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)CCC2)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is HRZBDVYUHDZGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c19-13-6-7-14(17(21)16(13)20)22-15(23)9-25-18(24)12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,22,23).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 3.39, 4 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] 2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 9010573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).