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

C10H11FO2 — CID 164673837

IUPAC(1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene
SMILESCO[C@@H]1OC[C@@H](F)c2ccccc21
InChIInChI=1S/C10H11FO2/c1-12-10-8-5-3-2-4-7(8)9(11)6-13-10/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1
InChIKeyDKDCOPYSNWDZHY-NXEZZACHSA-N
MW182.19 g/mol
LogP2.37
Rot. Bonds1

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

(1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene (PubChem CID 164673837) has the molecular formula C10H11FO2 and a molecular weight of 182.19 g/mol. Its IUPAC name is (1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene
PubChem CID164673837
Molecular FormulaC10H11FO2
Molecular Weight182.19 g/mol
Exact Mass182.07
IUPAC Name(1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene
SMILESCO[C@@H]1OC[C@@H](F)c2ccccc21
InChIInChI=1S/C10H11FO2/c1-12-10-8-5-3-2-4-7(8)9(11)6-13-10/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1
InChIKeyDKDCOPYSNWDZHY-NXEZZACHSA-N
XLogP2.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Diethoxymethyl)benzene
CID 69884
4-Methyl-4-phenyl-1,3-dioxane
CID 92875
1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-
CID 107381
Isochromane
CID 96266
2-Phenyl-1,3-dioxane
CID 69874
1,3-Dimethoxyphthalan
CID 11629690
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895
4-Methyl-2-phenyl-1,3-dioxane
CID 95393
1-(Dimethoxymethyl)-2-fluorobenzene
CID 11426732
1-Methoxy-3,4-dihydro-1H-2-benzopyran
CID 13607859
1H-2-Benzopyran, 3,4-dihydro-4-methyl-
CID 117299
5,5-Diethyl-2-phenyl-1,3-dioxane
CID 232219

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The IUPAC name of (1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene (CID 164673837) is (1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene is CO[C@@H]1OC[C@@H](F)c2ccccc21.
What is the InChIKey of (1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The InChIKey is DKDCOPYSNWDZHY-NXEZZACHSA-N. The full InChI is InChI=1S/C10H11FO2/c1-12-10-8-5-3-2-4-7(8)9(11)6-13-10/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1.
What are the key properties of (1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene?
(1R,4S)-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene has a molecular weight of 182.19 g/mol, XLogP of 2.37, 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-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 164673837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).