6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one

C11H8F3NO2 — CID 66511155

IUPAC6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one
SMILESN[C@@H](c1ccc2oc(=O)ccc2c1)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(15)7-1-3-8-6(5-7)2-4-9(16)17-8/h1-5,10H,15H2/t10-/m0/s1
InChIKeySCKQBOZQIBZGPT-JTQLQIEISA-N
MW243.18 g/mol
LogP2.36
Rot. Bonds1

About 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one

6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one (PubChem CID 66511155) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one.

Molecular Properties

Compound Name6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one
PubChem CID66511155
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one
SMILESN[C@@H](c1ccc2oc(=O)ccc2c1)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(15)7-1-3-8-6(5-7)2-4-9(16)17-8/h1-5,10H,15H2/t10-/m0/s1
InChIKeySCKQBOZQIBZGPT-JTQLQIEISA-N
XLogP2.36
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S)-1,2-diaminoethyl]chromen-2-one
CID 66517252
6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one
CID 167114678
6-tert-butylchromen-2-one
CID 11171674
6-chlorochromen-2-one
CID 16321
(2-oxochromen-6-yl)oxy thiohypofluorite
CID 155149522
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
(1R)-2,2,2-trifluoro-1-(1H-indol-6-yl)ethanamine
CID 66510965
1-(2-oxochromen-6-yl)-1-sulfanylurea
CID 87938289
3-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273208
(1S)-2,2,2-trifluoro-1-(1H-indol-6-yl)ethanamine;hydrochloride
CID 171248192
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
7-aminochromen-2-one;ethane
CID 166456004

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one?
The IUPAC name of 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one (CID 66511155) is 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one.
What is the SMILES notation for 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one?
The canonical SMILES for 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one is N[C@@H](c1ccc2oc(=O)ccc2c1)C(F)(F)F.
What is the InChIKey of 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one?
The InChIKey is SCKQBOZQIBZGPT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)10(15)7-1-3-8-6(5-7)2-4-9(16)17-8/h1-5,10H,15H2/t10-/m0/s1.
What are the key properties of 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one?
6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one has a molecular weight of 243.18 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one is sourced from PubChem (CID 66511155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).