2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone

C12H6Cl3FO — CID 146006982

IUPAC2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone
SMILESO=C(c1ccc(F)c2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C12H6Cl3FO/c13-12(14,15)11(17)9-5-6-10(16)8-4-2-1-3-7(8)9/h1-6H
InChIKeyJNBMUZKBNIDLQO-UHFFFAOYSA-N
MW291.54 g/mol
LogP4.53
Rot. Bonds1

About 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone

2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone (PubChem CID 146006982) has the molecular formula C12H6Cl3FO and a molecular weight of 291.54 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone
PubChem CID146006982
Molecular FormulaC12H6Cl3FO
Molecular Weight291.54 g/mol
Exact Mass289.95
IUPAC Name2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone
SMILESO=C(c1ccc(F)c2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C12H6Cl3FO/c13-12(14,15)11(17)9-5-6-10(16)8-4-2-1-3-7(8)9/h1-6H
InChIKeyJNBMUZKBNIDLQO-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone (CID 146006982) is 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone is O=C(c1ccc(F)c2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone?
The InChIKey is JNBMUZKBNIDLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3FO/c13-12(14,15)11(17)9-5-6-10(16)8-4-2-1-3-7(8)9/h1-6H.
What are the key properties of 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone?
2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone has a molecular weight of 291.54 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone is sourced from PubChem (CID 146006982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).