2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone

C9H4Cl3F3O — CID 171030311

IUPAC2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1cc(Cl)c(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H4Cl3F3O/c10-3-7(16)4-1-5(11)8(6(12)2-4)9(13,14)15/h1-2H,3H2
InChIKeyXMLLKUBLGXNEQS-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.43
Rot. Bonds2

About 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone

2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171030311) has the molecular formula C9H4Cl3F3O and a molecular weight of 291.48 g/mol. Its IUPAC name is 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171030311
Molecular FormulaC9H4Cl3F3O
Molecular Weight291.48 g/mol
Exact Mass289.93
IUPAC Name2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1cc(Cl)c(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H4Cl3F3O/c10-3-7(16)4-1-5(11)8(6(12)2-4)9(13,14)15/h1-2H,3H2
InChIKeyXMLLKUBLGXNEQS-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.43
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

1-(4-bromo-3,5-dichlorophenyl)-2-chloroethanone
CID 171004358
2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 118805558
1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
CID 146675887
2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 130132466
2-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 171030308
2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
CID 130132483
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
1-[3-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227618
2-chloro-1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171028469
2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
CID 82632368
1-(3-bromo-5-chloro-4-methoxyphenyl)-2-chloroethanone
CID 171002004

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone (CID 171030311) is 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone is O=C(CCl)c1cc(Cl)c(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XMLLKUBLGXNEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3F3O/c10-3-7(16)4-1-5(11)8(6(12)2-4)9(13,14)15/h1-2H,3H2.
What are the key properties of 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone?
2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 291.48 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171030311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).