5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one

C10H7BrF2O — CID 171787843

IUPAC5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1cc(F)c(F)c2Br
InChIInChI=1S/C10H7BrF2O/c11-9-5-2-1-3-8(14)6(5)4-7(12)10(9)13/h4H,1-3H2
InChIKeyINQRCPGASVABNG-UHFFFAOYSA-N
MW261.06 g/mol
LogP3.25
Rot. Bonds

About 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one

5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 171787843) has the molecular formula C10H7BrF2O and a molecular weight of 261.06 g/mol. Its IUPAC name is 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one
PubChem CID171787843
Molecular FormulaC10H7BrF2O
Molecular Weight261.06 g/mol
Exact Mass259.96
IUPAC Name5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1cc(F)c(F)c2Br
InChIInChI=1S/C10H7BrF2O/c11-9-5-2-1-3-8(14)6(5)4-7(12)10(9)13/h4H,1-3H2
InChIKeyINQRCPGASVABNG-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one (CID 171787843) is 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1cc(F)c(F)c2Br.
What is the InChIKey of 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is INQRCPGASVABNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O/c11-9-5-2-1-3-8(14)6(5)4-7(12)10(9)13/h4H,1-3H2.
What are the key properties of 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one?
5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 261.06 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 171787843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).