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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Related Compounds

2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluoronaphthalen-1-yl)pentan-1-one
CID 146006980
N'-acetyl-4-fluoronaphthalene-1-carbohydrazide
CID 114088219
2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 146009003
4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide
CID 114088227
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate
CID 114088303
1-(2-bromophenyl)-2,2,2-trichloroethanone
CID 102572456
N-[2-(4-chlorophenyl)ethyl]-4-fluoronaphthalene-1-carboxamide
CID 673823
(4-bromothiophen-3-yl)-(4-fluoronaphthalen-1-yl)methanone
CID 114088321
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
1-(4-chloronaphthalen-1-yl)-2,2-dimethylpropan-1-one
CID 79601820
2-chloro-2,2-difluoro-1-naphthalen-1-ylethanone
CID 91636167

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).