(1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene

C10H10F2O2 — CID 164673291

IUPAC(1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene
SMILESCO[C@@H]1OC[C@@H](F)c2c(F)cccc21
InChIInChI=1S/C10H10F2O2/c1-13-10-6-3-2-4-7(11)9(6)8(12)5-14-10/h2-4,8,10H,5H2,1H3/t8-,10-/m1/s1
InChIKeyRUGAWJIQNDNXCC-PSASIEDQSA-N
MW200.18 g/mol
LogP2.51
Rot. Bonds1

About (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene

(1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene (PubChem CID 164673291) has the molecular formula C10H10F2O2 and a molecular weight of 200.18 g/mol. Its IUPAC name is (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene
PubChem CID164673291
Molecular FormulaC10H10F2O2
Molecular Weight200.18 g/mol
Exact Mass200.06
IUPAC Name(1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene
SMILESCO[C@@H]1OC[C@@H](F)c2c(F)cccc21
InChIInChI=1S/C10H10F2O2/c1-13-10-6-3-2-4-7(11)9(6)8(12)5-14-10/h2-4,8,10H,5H2,1H3/t8-,10-/m1/s1
InChIKeyRUGAWJIQNDNXCC-PSASIEDQSA-N
XLogP2.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The IUPAC name of (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene (CID 164673291) is (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene is CO[C@@H]1OC[C@@H](F)c2c(F)cccc21.
What is the InChIKey of (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The InChIKey is RUGAWJIQNDNXCC-PSASIEDQSA-N. The full InChI is InChI=1S/C10H10F2O2/c1-13-10-6-3-2-4-7(11)9(6)8(12)5-14-10/h2-4,8,10H,5H2,1H3/t8-,10-/m1/s1.
What are the key properties of (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene?
(1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene has a molecular weight of 200.18 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4,5-difluoro-1-methoxy-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 164673291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).