2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol

C16H14BrFO2 — CID 114714057

IUPAC2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
SMILESCc1cc(C2CC(O)c3cc(F)ccc3O2)ccc1Br
InChIInChI=1S/C16H14BrFO2/c1-9-6-10(2-4-13(9)17)16-8-14(19)12-7-11(18)3-5-15(12)20-16/h2-7,14,16,19H,8H2,1H3
InChIKeyZPEZXYRDAKZTII-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.45
Rot. Bonds1

About 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol

2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol (PubChem CID 114714057) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
PubChem CID114714057
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
SMILESCc1cc(C2CC(O)c3cc(F)ccc3O2)ccc1Br
InChIInChI=1S/C16H14BrFO2/c1-9-6-10(2-4-13(9)17)16-8-14(19)12-7-11(18)3-5-15(12)20-16/h2-7,14,16,19H,8H2,1H3
InChIKeyZPEZXYRDAKZTII-UHFFFAOYSA-N
XLogP4.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-2-(4-bromo-3-fluorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948186
(4S)-2-(3,5-dimethylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948056
(4R)-6-bromo-2-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951447
(4S)-6-fluoro-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104948023
(4R)-6-fluoro-2-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-chromen-4-ol
CID 104948412
2-(3-bromo-4-fluorophenyl)-6-chloro-3,4-dihydro-2H-chromen-4-ol
CID 114714436
6-fluoro-2-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714043
2-(3-chloro-4-hydroxyphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114714106
7-fluoro-2-(3-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715884
(4S)-2-(3-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948114
2-(3-bromo-4-methylphenyl)-6-fluoro-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 105404416
(4R)-6-fluoro-2-(3-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104948253

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol (CID 114714057) is 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol is Cc1cc(C2CC(O)c3cc(F)ccc3O2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is ZPEZXYRDAKZTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c1-9-6-10(2-4-13(9)17)16-8-14(19)12-7-11(18)3-5-15(12)20-16/h2-7,14,16,19H,8H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol?
2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 337.19 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 114714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).