(1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene

C11H13FO2 — CID 164673292

IUPAC(1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene
SMILESCO[C@@H]1OC[C@@H](F)c2cc(C)ccc21
InChIInChI=1S/C11H13FO2/c1-7-3-4-8-9(5-7)10(12)6-14-11(8)13-2/h3-5,10-11H,6H2,1-2H3/t10-,11-/m1/s1
InChIKeyIQQKREJNSDPTLV-GHMZBOCLSA-N
MW196.22 g/mol
LogP2.68
Rot. Bonds1

About (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene

(1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene (PubChem CID 164673292) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene
PubChem CID164673292
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name(1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene
SMILESCO[C@@H]1OC[C@@H](F)c2cc(C)ccc21
InChIInChI=1S/C11H13FO2/c1-7-3-4-8-9(5-7)10(12)6-14-11(8)13-2/h3-5,10-11H,6H2,1-2H3/t10-,11-/m1/s1
InChIKeyIQQKREJNSDPTLV-GHMZBOCLSA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene (CID 164673292) is (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene is CO[C@@H]1OC[C@@H](F)c2cc(C)ccc21.
What is the InChIKey of (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene?
The InChIKey is IQQKREJNSDPTLV-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H13FO2/c1-7-3-4-8-9(5-7)10(12)6-14-11(8)13-2/h3-5,10-11H,6H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene?
(1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene has a molecular weight of 196.22 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-fluoro-1-methoxy-6-methyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 164673292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).