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

C10H7BrClF3O — CID 134615525

IUPAC1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cccc(Br)c1C(F)(F)F
InChIInChI=1S/C10H7BrClF3O/c11-8-3-1-2-6(4-7(16)5-12)9(8)10(13,14)15/h1-3H,4-5H2
InChIKeyLUDQXQHDZPGQIU-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.82
Rot. Bonds3

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

1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one (PubChem CID 134615525) has the molecular formula C10H7BrClF3O and a molecular weight of 315.52 g/mol. Its IUPAC name is 1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
PubChem CID134615525
Molecular FormulaC10H7BrClF3O
Molecular Weight315.52 g/mol
Exact Mass313.93
IUPAC Name1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cccc(Br)c1C(F)(F)F
InChIInChI=1S/C10H7BrClF3O/c11-8-3-1-2-6(4-7(16)5-12)9(8)10(13,14)15/h1-3H,4-5H2
InChIKeyLUDQXQHDZPGQIU-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one (CID 134615525) is 1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one is O=C(CCl)Cc1cccc(Br)c1C(F)(F)F.
What is the InChIKey of 1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one?
The InChIKey is LUDQXQHDZPGQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O/c11-8-3-1-2-6(4-7(16)5-12)9(8)10(13,14)15/h1-3H,4-5H2.
What are the key properties of 1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one?
1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one has a molecular weight of 315.52 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one is sourced from PubChem (CID 134615525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).