1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one

C10H7BrClF3O2 — CID 134615507

IUPAC1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1c(Br)cccc1OC(F)(F)F
InChIInChI=1S/C10H7BrClF3O2/c11-8-2-1-3-9(17-10(13,14)15)7(8)4-6(16)5-12/h1-3H,4-5H2
InChIKeyWZBGOVQTGJOKPK-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.70
Rot. Bonds4

About 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one

1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one (PubChem CID 134615507) has the molecular formula C10H7BrClF3O2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
PubChem CID134615507
Molecular FormulaC10H7BrClF3O2
Molecular Weight331.52 g/mol
Exact Mass329.93
IUPAC Name1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1c(Br)cccc1OC(F)(F)F
InChIInChI=1S/C10H7BrClF3O2/c11-8-2-1-3-9(17-10(13,14)15)7(8)4-6(16)5-12/h1-3H,4-5H2
InChIKeyWZBGOVQTGJOKPK-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
CID 75537263
[2-bromo-6-(trifluoromethoxy)phenyl]methanol
CID 66770602
1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134617061
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
CID 119013900
1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
CID 170997709
1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
CID 134615525
1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 166640657
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
1-(2-amino-3-bromophenyl)-3-chloropropan-2-one
CID 130952935

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one (CID 134615507) is 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one is O=C(CCl)Cc1c(Br)cccc1OC(F)(F)F.
What is the InChIKey of 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one?
The InChIKey is WZBGOVQTGJOKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O2/c11-8-2-1-3-9(17-10(13,14)15)7(8)4-6(16)5-12/h1-3H,4-5H2.
What are the key properties of 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one?
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one has a molecular weight of 331.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one is sourced from PubChem (CID 134615507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).