[(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol

C15H11Cl2FO3 — CID 25111749

IUPAC[(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
SMILESOC[C@H]1COc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H11Cl2FO3/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)21-9(6-19)7-20-13/h1-5,9,19H,6-7H2/t9-/m0/s1
InChIKeyUGWAKJCRDMPVJB-VIFPVBQESA-N
MW329.15 g/mol
LogP3.93
Rot. Bonds2

About [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol

[(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol (PubChem CID 25111749) has the molecular formula C15H11Cl2FO3 and a molecular weight of 329.15 g/mol. Its IUPAC name is [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
PubChem CID25111749
Molecular FormulaC15H11Cl2FO3
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name[(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
SMILESOC[C@H]1COc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H11Cl2FO3/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)21-9(6-19)7-20-13/h1-5,9,19H,6-7H2/t9-/m0/s1
InChIKeyUGWAKJCRDMPVJB-VIFPVBQESA-N
XLogP3.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The IUPAC name of [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol (CID 25111749) is [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol.
What is the SMILES notation for [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The canonical SMILES for [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol is OC[C@H]1COc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The InChIKey is UGWAKJCRDMPVJB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11Cl2FO3/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)21-9(6-19)7-20-13/h1-5,9,19H,6-7H2/t9-/m0/s1.
What are the key properties of [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
[(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol has a molecular weight of 329.15 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol is sourced from PubChem (CID 25111749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).