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

C9H5Cl2F3O — CID 70700251

IUPAC1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F3O/c1-4(15)5-2-6(9(12,13)14)8(11)7(10)3-5/h2-3H,1H3
InChIKeyLNRBEXGNSCXRGS-UHFFFAOYSA-N
MW257.04 g/mol
LogP4.21
Rot. Bonds1

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

1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 70700251) has the molecular formula C9H5Cl2F3O and a molecular weight of 257.04 g/mol. Its IUPAC name is 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID70700251
Molecular FormulaC9H5Cl2F3O
Molecular Weight257.04 g/mol
Exact Mass255.97
IUPAC Name1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F3O/c1-4(15)5-2-6(9(12,13)14)8(11)7(10)3-5/h2-3H,1H3
InChIKeyLNRBEXGNSCXRGS-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone (CID 70700251) is 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(Cl)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LNRBEXGNSCXRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O/c1-4(15)5-2-6(9(12,13)14)8(11)7(10)3-5/h2-3H,1H3.
What are the key properties of 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone?
1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 257.04 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 70700251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).