7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one

C11H9BrF2O — CID 115417432

IUPAC7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CCC(=O)c2c(F)c(Br)cc(F)c21
InChIInChI=1S/C11H9BrF2O/c1-5-2-3-8(15)10-9(5)7(13)4-6(12)11(10)14/h4-5H,2-3H2,1H3
InChIKeyWRLWNZHWEKLXOD-UHFFFAOYSA-N
MW275.09 g/mol
LogP3.81
Rot. Bonds

About 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one

7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 115417432) has the molecular formula C11H9BrF2O and a molecular weight of 275.09 g/mol. Its IUPAC name is 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID115417432
Molecular FormulaC11H9BrF2O
Molecular Weight275.09 g/mol
Exact Mass273.98
IUPAC Name7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CCC(=O)c2c(F)c(Br)cc(F)c21
InChIInChI=1S/C11H9BrF2O/c1-5-2-3-8(15)10-9(5)7(13)4-6(12)11(10)14/h4-5H,2-3H2,1H3
InChIKeyWRLWNZHWEKLXOD-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 107477698
(1S)-7-bromo-5,8-difluoro-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417907
8-chloro-6-fluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 139984537
(2R)-8-bromo-5,6-difluoro-2-methyl-2,3-dihydrochromen-4-one
CID 164603577
7-bromo-5-fluoro-4-methoxy-2,3-dihydroinden-1-one
CID 138109935
8-hydroxy-4,5-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 121000728
(1S)-7-fluoro-1-methyl-2,3-dihydro-1H-indene
CID 89205877
8-amino-5,6-difluoro-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 10798628
8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 104546581
7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol
CID 162066821
6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one
CID 86616392
5-(2,6-difluoro-4-methylphenyl)pyrrolidin-2-one
CID 170345682

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one (CID 115417432) is 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one is CC1CCC(=O)c2c(F)c(Br)cc(F)c21.
What is the InChIKey of 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is WRLWNZHWEKLXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O/c1-5-2-3-8(15)10-9(5)7(13)4-6(12)11(10)14/h4-5H,2-3H2,1H3.
What are the key properties of 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 275.09 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 115417432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).