(2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one

C13H11F5O3 — CID 951344

IUPAC(2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one
SMILESCc1cc(C)c2c(c1)O[C@](O)(C(F)(F)C(F)(F)F)CC2=O
InChIInChI=1S/C13H11F5O3/c1-6-3-7(2)10-8(19)5-11(20,21-9(10)4-6)12(14,15)13(16,17)18/h3-4,20H,5H2,1-2H3/t11-/m0/s1
InChIKeyPCVZMQANBMXMKG-NSHDSACASA-N
MW310.22 g/mol
LogP3.15
Rot. Bonds1

About (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one

(2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one (PubChem CID 951344) has the molecular formula C13H11F5O3 and a molecular weight of 310.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one
PubChem CID951344
Molecular FormulaC13H11F5O3
Molecular Weight310.22 g/mol
Exact Mass310.06
IUPAC Name(2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one
SMILESCc1cc(C)c2c(c1)O[C@](O)(C(F)(F)C(F)(F)F)CC2=O
InChIInChI=1S/C13H11F5O3/c1-6-3-7(2)10-8(19)5-11(20,21-9(10)4-6)12(14,15)13(16,17)18/h3-4,20H,5H2,1-2H3/t11-/m0/s1
InChIKeyPCVZMQANBMXMKG-NSHDSACASA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.15
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

[(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
CID 7044220
3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid
CID 82019264
5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762474
4,6-dimethyl-1-benzofuran-3-one
CID 595599
(2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
CID 867525
1'-(1-acetylpiperidine-4-carbonyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739907
5,7-dimethyl-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108782711
2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one
CID 15671146
1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108739931
5,7-dimethyl-4-oxo-N-prop-2-enylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108782715
5,7-dimethyl-1'-(7H-purin-6-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108776361
5-tert-butyl-5-hydroxyoxolane-2,3-dione
CID 546373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one?
The IUPAC name of (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one (CID 951344) is (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one.
What is the SMILES notation for (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one?
The canonical SMILES for (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one is Cc1cc(C)c2c(c1)O[C@](O)(C(F)(F)C(F)(F)F)CC2=O.
What is the InChIKey of (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one?
The InChIKey is PCVZMQANBMXMKG-NSHDSACASA-N. The full InChI is InChI=1S/C13H11F5O3/c1-6-3-7(2)10-8(19)5-11(20,21-9(10)4-6)12(14,15)13(16,17)18/h3-4,20H,5H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one?
(2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one has a molecular weight of 310.22 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one is sourced from PubChem (CID 951344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).