4-fluoro-1-methyl-3,4-dihydro-1H-isochromene

C10H11FO — CID 175402558

IUPAC4-fluoro-1-methyl-3,4-dihydro-1H-isochromene
SMILESCC1OCC(F)c2ccccc21
InChIInChI=1S/C10H11FO/c1-7-8-4-2-3-5-9(8)10(11)6-12-7/h2-5,7,10H,6H2,1H3
InChIKeyOSEMYJVOCOWJEC-UHFFFAOYSA-N
MW166.19 g/mol
LogP2.79
Rot. Bonds

About 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene

4-fluoro-1-methyl-3,4-dihydro-1H-isochromene (PubChem CID 175402558) has the molecular formula C10H11FO and a molecular weight of 166.19 g/mol. Its IUPAC name is 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name4-fluoro-1-methyl-3,4-dihydro-1H-isochromene
PubChem CID175402558
Molecular FormulaC10H11FO
Molecular Weight166.19 g/mol
Exact Mass166.08
IUPAC Name4-fluoro-1-methyl-3,4-dihydro-1H-isochromene
SMILESCC1OCC(F)c2ccccc21
InChIInChI=1S/C10H11FO/c1-7-8-4-2-3-5-9(8)10(11)6-12-7/h2-5,7,10H,6H2,1H3
InChIKeyOSEMYJVOCOWJEC-UHFFFAOYSA-N
XLogP2.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(1-methyl-3,4-dihydro-1H-isochromen-4-yl)-4-phenylpiperazine
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(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene (CID 175402558) is 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene is CC1OCC(F)c2ccccc21.
What is the InChIKey of 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene?
The InChIKey is OSEMYJVOCOWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO/c1-7-8-4-2-3-5-9(8)10(11)6-12-7/h2-5,7,10H,6H2,1H3.
What are the key properties of 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene?
4-fluoro-1-methyl-3,4-dihydro-1H-isochromene has a molecular weight of 166.19 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 175402558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).