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

C9H5Cl2F3O2 — CID 118805558

IUPAC2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1cc(O)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F3O2/c10-3-7(16)4-1-5(9(12,13)14)8(11)6(15)2-4/h1-2,15H,3H2
InChIKeyKHRMRGBMBJDYKL-UHFFFAOYSA-N
MW273.04 g/mol
LogP3.49
Rot. Bonds2

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

2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 118805558) has the molecular formula C9H5Cl2F3O2 and a molecular weight of 273.04 g/mol. Its IUPAC name is 2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone
PubChem CID118805558
Molecular FormulaC9H5Cl2F3O2
Molecular Weight273.04 g/mol
Exact Mass271.96
IUPAC Name2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1cc(O)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F3O2/c10-3-7(16)4-1-5(9(12,13)14)8(11)6(15)2-4/h1-2,15H,3H2
InChIKeyKHRMRGBMBJDYKL-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone (CID 118805558) is 2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone is O=C(CCl)c1cc(O)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KHRMRGBMBJDYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O2/c10-3-7(16)4-1-5(9(12,13)14)8(11)6(15)2-4/h1-2,15H,3H2.
What are the key properties of 2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone?
2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 273.04 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 118805558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).