(2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one

C13H10F4O3 — CID 156545965

IUPAC(2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one
SMILESC[C@]1(C(F)(F)F)C[C@H]2c3c(F)cccc3OC(=O)C2O1
InChIInChI=1S/C13H10F4O3/c1-12(13(15,16)17)5-6-9-7(14)3-2-4-8(9)19-11(18)10(6)20-12/h2-4,6,10H,5H2,1H3/t6-,10?,12+/m0/s1
InChIKeyLQLJJXXTPNCDCE-GRZOVBHWSA-N
MW290.21 g/mol
LogP2.94
Rot. Bonds

About (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one

(2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one (PubChem CID 156545965) has the molecular formula C13H10F4O3 and a molecular weight of 290.21 g/mol. Its IUPAC name is (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one.

Molecular Properties

Compound Name(2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one
PubChem CID156545965
Molecular FormulaC13H10F4O3
Molecular Weight290.21 g/mol
Exact Mass290.06
IUPAC Name(2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one
SMILESC[C@]1(C(F)(F)F)C[C@H]2c3c(F)cccc3OC(=O)C2O1
InChIInChI=1S/C13H10F4O3/c1-12(13(15,16)17)5-6-9-7(14)3-2-4-8(9)19-11(18)10(6)20-12/h2-4,6,10H,5H2,1H3/t6-,10?,12+/m0/s1
InChIKeyLQLJJXXTPNCDCE-GRZOVBHWSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one?
The IUPAC name of (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one (CID 156545965) is (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one.
What is the SMILES notation for (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one?
The canonical SMILES for (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one is C[C@]1(C(F)(F)F)C[C@H]2c3c(F)cccc3OC(=O)C2O1.
What is the InChIKey of (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one?
The InChIKey is LQLJJXXTPNCDCE-GRZOVBHWSA-N. The full InChI is InChI=1S/C13H10F4O3/c1-12(13(15,16)17)5-6-9-7(14)3-2-4-8(9)19-11(18)10(6)20-12/h2-4,6,10H,5H2,1H3/t6-,10?,12+/m0/s1.
What are the key properties of (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one?
(2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one has a molecular weight of 290.21 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9bS)-9-fluoro-2-methyl-2-(trifluoromethyl)-3a,9b-dihydro-1H-furo[2,3-c]chromen-4-one is sourced from PubChem (CID 156545965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).