2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone

C12H7Br2FO — CID 175439147

IUPAC2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
SMILESO=C(c1cccc2ccccc12)C(F)(Br)Br
InChIInChI=1S/C12H7Br2FO/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyOZDOHCHUKTVCBM-UHFFFAOYSA-N
MW345.99 g/mol
LogP4.44
Rot. Bonds2

About 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone

2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone (PubChem CID 175439147) has the molecular formula C12H7Br2FO and a molecular weight of 345.99 g/mol. Its IUPAC name is 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
PubChem CID175439147
Molecular FormulaC12H7Br2FO
Molecular Weight345.99 g/mol
Exact Mass343.88
IUPAC Name2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
SMILESO=C(c1cccc2ccccc12)C(F)(Br)Br
InChIInChI=1S/C12H7Br2FO/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyOZDOHCHUKTVCBM-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.99
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2,2-difluoro-1-naphthalen-1-ylethanone
CID 91636167
(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one
CID 101484406
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
naphthalene-1-carbonyl iodide
CID 87393513
lithium 2-bromo-1-naphthalen-1-ylethanone
CID 10015209
bromo naphthalene-1-carboxylate
CID 68796403
2,2,2-trifluoro-1-naphthalen-1-ylethanethione
CID 23496318
[naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate
CID 18320974
sodium naphthalene-1-carbothioate
CID 134872711
CID 129133768
CID 129133768

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone?
The IUPAC name of 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone (CID 175439147) is 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone?
The canonical SMILES for 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone is O=C(c1cccc2ccccc12)C(F)(Br)Br.
What is the InChIKey of 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone?
The InChIKey is OZDOHCHUKTVCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2FO/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H.
What are the key properties of 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone?
2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone has a molecular weight of 345.99 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone is sourced from PubChem (CID 175439147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).