1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene

C18H13BrF2 — CID 81430617

IUPAC1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C(Br)c1cccc(F)c1F
InChIInChI=1S/C18H13BrF2/c1-11-9-10-12-5-2-3-6-13(12)16(11)17(19)14-7-4-8-15(20)18(14)21/h2-10,17H,1H3
InChIKeyBBSGCYMBHCKCMK-UHFFFAOYSA-N
MW347.20 g/mol
LogP5.91
Rot. Bonds2

About 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene

1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene (PubChem CID 81430617) has the molecular formula C18H13BrF2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene.

Molecular Properties

Compound Name1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene
PubChem CID81430617
Molecular FormulaC18H13BrF2
Molecular Weight347.20 g/mol
Exact Mass346.02
IUPAC Name1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C(Br)c1cccc(F)c1F
InChIInChI=1S/C18H13BrF2/c1-11-9-10-12-5-2-3-6-13(12)16(11)17(19)14-7-4-8-15(20)18(14)21/h2-10,17H,1H3
InChIKeyBBSGCYMBHCKCMK-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.20
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene?
The IUPAC name of 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene (CID 81430617) is 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene.
What is the SMILES notation for 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene?
The canonical SMILES for 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene is Cc1ccc2ccccc2c1C(Br)c1cccc(F)c1F.
What is the InChIKey of 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene?
The InChIKey is BBSGCYMBHCKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2/c1-11-9-10-12-5-2-3-6-13(12)16(11)17(19)14-7-4-8-15(20)18(14)21/h2-10,17H,1H3.
What are the key properties of 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene?
1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene has a molecular weight of 347.20 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene is sourced from PubChem (CID 81430617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).