(1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene

C10H10BrFO2 — CID 164674223

IUPAC(1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene
SMILESCO[C@@H]1OC[C@@H](F)c2ccc(Br)cc21
InChIInChI=1S/C10H10BrFO2/c1-13-10-8-4-6(11)2-3-7(8)9(12)5-14-10/h2-4,9-10H,5H2,1H3/t9-,10-/m1/s1
InChIKeyPDSSVHYKAOGGPU-NXEZZACHSA-N
MW261.09 g/mol
LogP3.13
Rot. Bonds1

About (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene

(1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene (PubChem CID 164674223) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene
PubChem CID164674223
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name(1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene
SMILESCO[C@@H]1OC[C@@H](F)c2ccc(Br)cc21
InChIInChI=1S/C10H10BrFO2/c1-13-10-8-4-6(11)2-3-7(8)9(12)5-14-10/h2-4,9-10H,5H2,1H3/t9-,10-/m1/s1
InChIKeyPDSSVHYKAOGGPU-NXEZZACHSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methoxy-3,4-dihydro-1H-2-benzopyran
CID 13607859
1-Bromo-4-(diethoxymethyl)benzene
CID 688340
1-Bromo-3-(diethoxymethyl)benzene
CID 2733543
2-(3-Bromophenyl)-1,3-dioxane
CID 10105815
7-bromo-3,4-dihydro-1H-2-benzopyran
CID 10560525
8-bromo-3,4-dihydro-1H-2-benzopyran
CID 10608622
5-bromo-3,4-dihydro-1H-2-benzopyran
CID 10798626
2-Bromo-4-(dimethoxymethyl)-1-fluorobenzene
CID 22260864
6-bromo-1,1-dimethyl-3,4-dihydro-1H-2-benzopyran
CID 139328426
5-Bromo-2-(diethoxymethyl)-1,3-difluorobenzene
CID 58335267
2-[(4-Bromophenyl)methoxy]oxane
CID 598168
1-Ethoxyisochroman
CID 10976056

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The IUPAC name of (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene (CID 164674223) is (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene is CO[C@@H]1OC[C@@H](F)c2ccc(Br)cc21.
What is the InChIKey of (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene?
The InChIKey is PDSSVHYKAOGGPU-NXEZZACHSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-13-10-8-4-6(11)2-3-7(8)9(12)5-14-10/h2-4,9-10H,5H2,1H3/t9-,10-/m1/s1.
What are the key properties of (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene?
(1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene has a molecular weight of 261.09 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 164674223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).