3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one

C12H11F3N2O2 — CID 82711600

IUPAC3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1CNOCC(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)7-19-16-6-9-5-8-3-1-2-4-10(8)17-11(9)18/h1-5,16H,6-7H2,(H,17,18)
InChIKeyWSLHKWTVSMOHHJ-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.11
Rot. Bonds4

About 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one

3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one (PubChem CID 82711600) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one
PubChem CID82711600
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1CNOCC(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)7-19-16-6-9-5-8-3-1-2-4-10(8)17-11(9)18/h1-5,16H,6-7H2,(H,17,18)
InChIKeyWSLHKWTVSMOHHJ-UHFFFAOYSA-N
XLogP2.11
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one (CID 82711600) is 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one is O=c1[nH]c2ccccc2cc1CNOCC(F)(F)F.
What is the InChIKey of 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one?
The InChIKey is WSLHKWTVSMOHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)7-19-16-6-9-5-8-3-1-2-4-10(8)17-11(9)18/h1-5,16H,6-7H2,(H,17,18).
What are the key properties of 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one?
3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one has a molecular weight of 272.23 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroethoxyamino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 82711600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).