[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate

C15H12F3NO3 — CID 2445194

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2ccccc12)NCC(F)(F)F
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)9-19-13(20)8-22-14(21)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,19,20)
InChIKeyPUQGUKVJZOPMIM-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.68
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate (PubChem CID 2445194) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
PubChem CID2445194
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2ccccc12)NCC(F)(F)F
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)9-19-13(20)8-22-14(21)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,19,20)
InChIKeyPUQGUKVJZOPMIM-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
CID 2542769
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
CID 2446620
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] naphthalene-1-carboxylate
CID 2344876
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924991
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2092256
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-1-carboxylate
CID 2364071
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 2609049
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2128183
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate (CID 2445194) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate is O=C(COC(=O)c1cccc2ccccc12)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate?
The InChIKey is PUQGUKVJZOPMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c16-15(17,18)9-19-13(20)8-22-14(21)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,19,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 2445194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).