2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one

C17H14BrFO — CID 63399673

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1Cc1cc(F)ccc1Br
InChIInChI=1S/C17H14BrFO/c18-16-8-7-14(19)10-13(16)9-12-6-5-11-3-1-2-4-15(11)17(12)20/h1-4,7-8,10,12H,5-6,9H2
InChIKeyZFANSJCUTRESDM-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.58
Rot. Bonds2

About 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one

2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 63399673) has the molecular formula C17H14BrFO and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID63399673
Molecular FormulaC17H14BrFO
Molecular Weight333.20 g/mol
Exact Mass332.02
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1Cc1cc(F)ccc1Br
InChIInChI=1S/C17H14BrFO/c18-16-8-7-14(19)10-13(16)9-12-6-5-11-3-1-2-4-15(11)17(12)20/h1-4,7-8,10,12H,5-6,9H2
InChIKeyZFANSJCUTRESDM-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 63399673) is 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CCC1Cc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZFANSJCUTRESDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO/c18-16-8-7-14(19)10-13(16)9-12-6-5-11-3-1-2-4-15(11)17(12)20/h1-4,7-8,10,12H,5-6,9H2.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 333.20 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 63399673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).