1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one

C10H7BrClF3O — CID 46856402

IUPAC1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cc(Cl)ccc1Br
InChIInChI=1S/C10H7BrClF3O/c11-8-2-1-6(12)5-7(8)9(16)3-4-10(13,14)15/h1-2,5H,3-4H2
InChIKeyFMDTWPZGPMFUQO-UHFFFAOYSA-N
MW315.52 g/mol
LogP4.63
Rot. Bonds3

About 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one

1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one (PubChem CID 46856402) has the molecular formula C10H7BrClF3O and a molecular weight of 315.52 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one
PubChem CID46856402
Molecular FormulaC10H7BrClF3O
Molecular Weight315.52 g/mol
Exact Mass313.93
IUPAC Name1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cc(Cl)ccc1Br
InChIInChI=1S/C10H7BrClF3O/c11-8-2-1-6(12)5-7(8)9(16)3-4-10(13,14)15/h1-2,5H,3-4H2
InChIKeyFMDTWPZGPMFUQO-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one (CID 46856402) is 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1cc(Cl)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is FMDTWPZGPMFUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O/c11-8-2-1-6(12)5-7(8)9(16)3-4-10(13,14)15/h1-2,5H,3-4H2.
What are the key properties of 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one?
1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 315.52 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 46856402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).