(2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one

C12H10F4O3 — CID 867525

IUPAC(2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
SMILESCc1ccc2c(c1)C(=O)C[C@@](O)(C(F)(F)C(F)F)O2
InChIInChI=1S/C12H10F4O3/c1-6-2-3-9-7(4-6)8(17)5-11(18,19-9)12(15,16)10(13)14/h2-4,10,18H,5H2,1H3/t11-/m0/s1
InChIKeyIXEQTHCVACLUNU-NSHDSACASA-N
MW278.20 g/mol
LogP2.55
Rot. Bonds2

About (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one

(2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one (PubChem CID 867525) has the molecular formula C12H10F4O3 and a molecular weight of 278.20 g/mol. Its IUPAC name is (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
PubChem CID867525
Molecular FormulaC12H10F4O3
Molecular Weight278.20 g/mol
Exact Mass278.06
IUPAC Name(2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
SMILESCc1ccc2c(c1)C(=O)C[C@@](O)(C(F)(F)C(F)F)O2
InChIInChI=1S/C12H10F4O3/c1-6-2-3-9-7(4-6)8(17)5-11(18,19-9)12(15,16)10(13)14/h2-4,10,18H,5H2,1H3/t11-/m0/s1
InChIKeyIXEQTHCVACLUNU-NSHDSACASA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
CID 2849054
(2R)-2-hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
CID 744444
6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582
6-methylspiro[3H-chromene-2,3'-thiolane]-4-one
CID 114673434
(2R)-2-(difluoromethyl)-2-hydroxy-6-methoxy-3H-chromen-4-one
CID 871802
(1'S,2R,4'R)-6-methylspiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 95857515
(1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 95803620
2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one
CID 114673541
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
(2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one
CID 951344
1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528
(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 98468909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one?
The IUPAC name of (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one (CID 867525) is (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one.
What is the SMILES notation for (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one?
The canonical SMILES for (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one is Cc1ccc2c(c1)C(=O)C[C@@](O)(C(F)(F)C(F)F)O2.
What is the InChIKey of (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one?
The InChIKey is IXEQTHCVACLUNU-NSHDSACASA-N. The full InChI is InChI=1S/C12H10F4O3/c1-6-2-3-9-7(4-6)8(17)5-11(18,19-9)12(15,16)10(13)14/h2-4,10,18H,5H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one?
(2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one has a molecular weight of 278.20 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one is sourced from PubChem (CID 867525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).