1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone

C9H5Cl2F3O — CID 131524733

IUPAC1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(Cl)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H5Cl2F3O/c1-4(15)7-5(10)2-3-6(11)8(7)9(12,13)14/h2-3H,1H3
InChIKeyOCHHSFQZROIORL-UHFFFAOYSA-N
MW257.04 g/mol
LogP4.21
Rot. Bonds1

About 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone

1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 131524733) has the molecular formula C9H5Cl2F3O and a molecular weight of 257.04 g/mol. Its IUPAC name is 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone
PubChem CID131524733
Molecular FormulaC9H5Cl2F3O
Molecular Weight257.04 g/mol
Exact Mass255.97
IUPAC Name1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(Cl)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H5Cl2F3O/c1-4(15)7-5(10)2-3-6(11)8(7)9(12,13)14/h2-3H,1H3
InChIKeyOCHHSFQZROIORL-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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Related Compounds

methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171002680
1-[6-chloro-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 171009683
N-[2,4-dichloro-3-(trifluoromethyl)phenyl]acetamide
CID 67828425
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 118827634
1-(3-chloro-6-fluoro-2-methylphenyl)ethanone
CID 84770201
methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
CID 170996251
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
2,4-dichloro-3-(trifluoromethyl)benzoic acid
CID 11680461
1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
CID 83409943
1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131371837

Frequently Asked Questions

What is the IUPAC name of 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone (CID 131524733) is 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone is CC(=O)c1c(Cl)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is OCHHSFQZROIORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O/c1-4(15)7-5(10)2-3-6(11)8(7)9(12,13)14/h2-3H,1H3.
What are the key properties of 1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone?
1-[3,6-dichloro-2-(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-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 131524733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).