2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone

C17H14BrFO2 — CID 105121305

IUPAC2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(Cc1cccc(F)c1Br)C1OCCc2ccccc21
InChIInChI=1S/C17H14BrFO2/c18-16-12(5-3-7-14(16)19)10-15(20)17-13-6-2-1-4-11(13)8-9-21-17/h1-7,17H,8-10H2
InChIKeyLPKBOJPANIPQEL-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.01
Rot. Bonds3

About 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone

2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone (PubChem CID 105121305) has the molecular formula C17H14BrFO2 and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
PubChem CID105121305
Molecular FormulaC17H14BrFO2
Molecular Weight349.20 g/mol
Exact Mass348.02
IUPAC Name2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(Cc1cccc(F)c1Br)C1OCCc2ccccc21
InChIInChI=1S/C17H14BrFO2/c18-16-12(5-3-7-14(16)19)10-15(20)17-13-6-2-1-4-11(13)8-9-21-17/h1-7,17H,8-10H2
InChIKeyLPKBOJPANIPQEL-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
CID 105098967
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one
CID 105129051
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanamine
CID 105090028
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 65406653
1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene
CID 115956628
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone (CID 105121305) is 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone is O=C(Cc1cccc(F)c1Br)C1OCCc2ccccc21.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The InChIKey is LPKBOJPANIPQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO2/c18-16-12(5-3-7-14(16)19)10-15(20)17-13-6-2-1-4-11(13)8-9-21-17/h1-7,17H,8-10H2.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone has a molecular weight of 349.20 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone is sourced from PubChem (CID 105121305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).