2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one

C16H12BrFO2 — CID 114674816

IUPAC2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one
SMILESCc1ccc(C2CC(=O)c3ccc(F)cc3O2)c(Br)c1
InChIInChI=1S/C16H12BrFO2/c1-9-2-4-11(13(17)6-9)16-8-14(19)12-5-3-10(18)7-15(12)20-16/h2-7,16H,8H2,1H3
InChIKeyBMISUISIEQPSJM-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.60
Rot. Bonds1

About 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one

2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one (PubChem CID 114674816) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one
PubChem CID114674816
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one
SMILESCc1ccc(C2CC(=O)c3ccc(F)cc3O2)c(Br)c1
InChIInChI=1S/C16H12BrFO2/c1-9-2-4-11(13(17)6-9)16-8-14(19)12-5-3-10(18)7-15(12)20-16/h2-7,16H,8H2,1H3
InChIKeyBMISUISIEQPSJM-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-2-(2,4-difluorophenyl)-2,3-dihydrochromen-4-one
CID 114673069
2-(2,5-dimethylphenyl)-6-fluoro-2,3-dihydrochromen-4-one
CID 114672012
2-(4-bromo-3-fluorophenyl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674698
2-(3-bromothiophen-2-yl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674866
2-bromo-7-fluoro-2,3-dihydrochromen-4-one
CID 172550133
6-fluoro-2-(2-methylphenyl)-2,3-dihydrochromen-4-one
CID 114671977
7-fluoro-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674580
7-fluoro-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 114674776
2-(2-bromo-4-methylphenyl)-6-fluoro-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114710507
2-(3,5-dichlorophenyl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674547
2-(4-cyclopropylphenyl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674557
7-fluoro-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 5271543

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one (CID 114674816) is 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one is Cc1ccc(C2CC(=O)c3ccc(F)cc3O2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one?
The InChIKey is BMISUISIEQPSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2/c1-9-2-4-11(13(17)6-9)16-8-14(19)12-5-3-10(18)7-15(12)20-16/h2-7,16H,8H2,1H3.
What are the key properties of 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one?
2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one has a molecular weight of 335.17 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114674816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).