(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene

C11H13FO — CID 134211158

IUPAC(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene
SMILESCC[C@H]1OCCc2cccc(F)c21
InChIInChI=1S/C11H13FO/c1-2-10-11-8(6-7-13-10)4-3-5-9(11)12/h3-5,10H,2,6-7H2,1H3/t10-/m1/s1
InChIKeyKGQOXKSHEJEOTG-SNVBAGLBSA-N
MW180.22 g/mol
LogP2.85
Rot. Bonds1

About (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene

(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene (PubChem CID 134211158) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene
PubChem CID134211158
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene
SMILESCC[C@H]1OCCc2cccc(F)c21
InChIInChI=1S/C11H13FO/c1-2-10-11-8(6-7-13-10)4-3-5-9(11)12/h3-5,10H,2,6-7H2,1H3/t10-/m1/s1
InChIKeyKGQOXKSHEJEOTG-SNVBAGLBSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene?
The IUPAC name of (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene (CID 134211158) is (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene is CC[C@H]1OCCc2cccc(F)c21.
What is the InChIKey of (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene?
The InChIKey is KGQOXKSHEJEOTG-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13FO/c1-2-10-11-8(6-7-13-10)4-3-5-9(11)12/h3-5,10H,2,6-7H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene?
(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene has a molecular weight of 180.22 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 134211158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).