1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone

C9H7ClF2O2 — CID 135039200

IUPAC1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone
SMILESCC(=O)c1c(O)cccc1C(F)(F)Cl
InChIInChI=1S/C9H7ClF2O2/c1-5(13)8-6(9(10,11)12)3-2-4-7(8)14/h2-4,14H,1H3
InChIKeyXJXATAPTVMCQHI-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.88
Rot. Bonds2

About 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone

1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone (PubChem CID 135039200) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone
PubChem CID135039200
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Name1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone
SMILESCC(=O)c1c(O)cccc1C(F)(F)Cl
InChIInChI=1S/C9H7ClF2O2/c1-5(13)8-6(9(10,11)12)3-2-4-7(8)14/h2-4,14H,1H3
InChIKeyXJXATAPTVMCQHI-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.60
LogP ≤ 52.88
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 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone?
The IUPAC name of 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone (CID 135039200) is 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone is CC(=O)c1c(O)cccc1C(F)(F)Cl.
What is the InChIKey of 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone?
The InChIKey is XJXATAPTVMCQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c1-5(13)8-6(9(10,11)12)3-2-4-7(8)14/h2-4,14H,1H3.
What are the key properties of 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone?
1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone has a molecular weight of 220.60 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[chloro(difluoro)methyl]-6-hydroxyphenyl]ethanone is sourced from PubChem (CID 135039200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).