1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone

C9H5BrClF3O2 — CID 171005402

IUPAC1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1ccc(Br)c(C(F)(F)F)c1O
InChIInChI=1S/C9H5BrClF3O2/c10-5-2-1-4(6(15)3-11)8(16)7(5)9(12,13)14/h1-2,16H,3H2
InChIKeySDVVVDDEBDZOTA-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.60
Rot. Bonds2

About 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone

1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone (PubChem CID 171005402) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone
PubChem CID171005402
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Name1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1ccc(Br)c(C(F)(F)F)c1O
InChIInChI=1S/C9H5BrClF3O2/c10-5-2-1-4(6(15)3-11)8(16)7(5)9(12,13)14/h1-2,16H,3H2
InChIKeySDVVVDDEBDZOTA-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171001615
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
3-bromo-2,6-bis(trifluoromethyl)phenol
CID 118997062
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone
CID 171007223
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
CID 134615525
4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
CID 121344753
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
1-(2-bromo-4-chlorophenyl)-2-chloroethanone
CID 103693977
1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171007551
2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
CID 171013772

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone?
The IUPAC name of 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone (CID 171005402) is 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone?
The canonical SMILES for 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone is O=C(CCl)c1ccc(Br)c(C(F)(F)F)c1O.
What is the InChIKey of 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone?
The InChIKey is SDVVVDDEBDZOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c10-5-2-1-4(6(15)3-11)8(16)7(5)9(12,13)14/h1-2,16H,3H2.
What are the key properties of 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone?
1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone has a molecular weight of 317.49 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone is sourced from PubChem (CID 171005402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).